(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C19H17N3O4 — CID 126236087

IUPAC(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H17N3O4/c1-13(14-6-4-3-5-7-14)21-19(23)16(12-20)10-15-11-17(22(24)25)8-9-18(15)26-2/h3-11,13H,1-2H3,(H,21,23)/b16-10-/t13-/m0/s1
InChIKeyVVWFMVYQLGMCIK-ATTDUZETSA-N
MW351.36 g/mol
LogP3.39
Rot. Bonds6

About (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126236087) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126236087
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H17N3O4/c1-13(14-6-4-3-5-7-14)21-19(23)16(12-20)10-15-11-17(22(24)25)8-9-18(15)26-2/h3-11,13H,1-2H3,(H,21,23)/b16-10-/t13-/m0/s1
InChIKeyVVWFMVYQLGMCIK-ATTDUZETSA-N
XLogP3.39
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 92967950
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126243061
(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126257527
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248201
(E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2457416
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126236087) is (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is COc1ccc([N+](=O)[O-])cc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is VVWFMVYQLGMCIK-ATTDUZETSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13(14-6-4-3-5-7-14)21-19(23)16(12-20)10-15-11-17(22(24)25)8-9-18(15)26-2/h3-11,13H,1-2H3,(H,21,23)/b16-10-/t13-/m0/s1.
What are the key properties of (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126236087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).