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Molecule
Nepetin
CAS: 520-11-6 · C16H12O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 520-11-6
- Molecular Formula
- C16H12O7
- Molecular Mass
- 316.27 g/mol
Identifiers
CAS Registry Number
520-11-6
SMILES
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChI Key
FHHSEFRSDKWJKJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
Names and Synonyms
- Nepetin Common Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy- Synonym
- 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one Synonym
- 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one Synonym
- Flavone, 3′,4′,5,7-tetrahydroxy-6-methoxy- Synonym
- 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one Synonym
- Eupafolin Synonym
- Nepetin Synonym
- 6-Methoxyluteolin Synonym
- 3′,4′,5,7-Tetrahydroxy-6-methoxyflavone Synonym
- NSC 122416 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.27 g/mol | CAS Common Chemistry |
| 316.2650000000001 g/mol | RDKit | |
| 316.265 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nepetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FHHSEFRSDKWJKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-264 °C | CAS Common Chemistry |
| Name | Nepetin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.36 Ų | RDKit |
| 116.45 Ų | chempirical lib | |
| LogP | 2.291000000000001 | RDKit |
| 2.291 | RDKit | |
| Molar Refractivity | 81.1312 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 316.058302724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 316.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O7.
