(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide

C18H16N4O5 — CID 108815044

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H16N4O5/c1-26-16-7-6-14(9-17(16)27-2)21-18(23)12(10-19)11-20-13-4-3-5-15(8-13)22(24)25/h3-9,11,20H,1-2H3,(H,21,23)/b12-11-
InChIKeySZKDSWZLFSOXNT-QXMHVHEDSA-N
MW368.35 g/mol
LogP3.07
Rot. Bonds7

About (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide (PubChem CID 108815044) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
PubChem CID108815044
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H16N4O5/c1-26-16-7-6-14(9-17(16)27-2)21-18(23)12(10-19)11-20-13-4-3-5-15(8-13)22(24)25/h3-9,11,20H,1-2H3,(H,21,23)/b12-11-
InChIKeySZKDSWZLFSOXNT-QXMHVHEDSA-N
XLogP3.07
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108850362
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853290
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108856691

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide (CID 108815044) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide?
The InChIKey is SZKDSWZLFSOXNT-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-26-16-7-6-14(9-17(16)27-2)21-18(23)12(10-19)11-20-13-4-3-5-15(8-13)22(24)25/h3-9,11,20H,1-2H3,(H,21,23)/b12-11-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide has a molecular weight of 368.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108815044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).