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Molecule
2-(2-Amino-3-Methoxyphenyl)-4H-1-Benzopyran-4-One
CAS: 167869-21-8 · C16H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 167869-21-8
- Molecular Formula
- C16H13NO3
- Molecular Mass
- 267.28 g/mol
Identifiers
CAS Registry Number
167869-21-8
SMILES
COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChI Key
QFWCYNPOPKQOKV-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
Names and Synonyms
- 2-(2-Amino-3-Methoxyphenyl)-4H-1-Benzopyran-4-One Systematic Name
- 2-(2-Amino-3-methoxyphenyl)-4H-chromen-4-one Synonym
- 4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- Synonym
- 2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- PD 98059 Synonym
- NSC 679828 Synonym
- PD 098059 Synonym
- 2-(2′-amino-3′-methoxyphenyl)oxanaphthalen-4-one Synonym
- 2-(2-Amino-3-methoxyphenyl)chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.28 g/mol | CAS Common Chemistry |
| 267.284 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=CC=CC12)C=3C=CC=C(OC)C3N | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QFWCYNPOPKQOKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.46 Ų | RDKit |
| 61.55 Ų | chempirical lib | |
| LogP | 3.0508000000000006 | RDKit |
| 3.0508 | RDKit | |
| Molar Refractivity | 78.88440000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 267.08954327600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 267.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H13NO3.
