(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide

C19H16N4O5 — CID 108856691

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C19H16N4O5/c1-12(24)13-4-3-5-15(8-13)22-19(25)14(10-20)11-21-17-7-6-16(23(26)27)9-18(17)28-2/h3-9,11,21H,1-2H3,(H,22,25)/b14-11-
InChIKeyKWUMACHFTMRLLY-KAMYIIQDSA-N
MW380.36 g/mol
LogP3.26
Rot. Bonds7

About (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide

(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide (PubChem CID 108856691) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
PubChem CID108856691
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C19H16N4O5/c1-12(24)13-4-3-5-15(8-13)22-19(25)14(10-20)11-21-17-7-6-16(23(26)27)9-18(17)28-2/h3-9,11,21H,1-2H3,(H,22,25)/b14-11-
InChIKeyKWUMACHFTMRLLY-KAMYIIQDSA-N
XLogP3.26
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.26
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-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849614
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
CID 108856887
N-(3-acetylphenyl)-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108515064
(Z)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)-2-cyanoprop-2-enamide
CID 108856624
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide (CID 108856691) is (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The InChIKey is KWUMACHFTMRLLY-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-12(24)13-4-3-5-15(8-13)22-19(25)14(10-20)11-21-17-7-6-16(23(26)27)9-18(17)28-2/h3-9,11,21H,1-2H3,(H,22,25)/b14-11-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide has a molecular weight of 380.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108856691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).