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Molecule
Ethyl 2-[[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]Amino]-3-Nitrobenzoate
CAS: 136285-67-1 · C23H19N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136285-67-1
- Molecular Formula
- C23H19N3O4
- Molecular Mass
- 401.42 g/mol
Identifiers
CAS Registry Number
136285-67-1
SMILES
CCOC(=O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2C#N)cc1
InChI Key
CHPMKOFPDCKNBG-UHFFFAOYSA-N
InChI
InChI=1S/C23H19N3O4/c1-2-30-23(27)20-8-5-9-21(26(28)29)22(20)25-15-16-10-12-17(13-11-16)19-7-4-3-6-18(19)14-24/h3-13,25H,2,15H2,1H3
Names and Synonyms
- Ethyl 2-[[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]Amino]-3-Nitrobenzoate Systematic Name
- Benzoic acid, 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitro-, ethyl ester Synonym
- Ethyl 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitrobenzoate Synonym
- Ethyl 2-[N-[(2′-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.42 g/mol | CAS Common Chemistry |
| 401.4220000000001 g/mol | RDKit | |
| 401.422 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1C=2C=CC(=CC2)CNC=3C(=CC=CC3N(=O)=O)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H19N3O4/c1-2-30-23(27)20-8-5-9-21(26(28)29)22(20)25-15-16-10-12-17(13-11-16)19-7-4-3-6-18(19)14-24/h3-13,25H,2,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHPMKOFPDCKNBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.25999999999999 Ų | RDKit |
| 105.26 Ų | RDKit | |
| LogP | 4.922280000000004 | RDKit |
| 4.9223 | RDKit | |
| Molar Refractivity | 112.9726 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 401.13755608800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 401.42 g/mol. Edit any field — others recompute live.
