(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide

C13H11N5O5 — CID 99902230

IUPAC(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
SMILESCC(=O)NC(=O)NC(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O5/c1-8(19)16-13(21)17-12(20)9(6-14)7-15-10-3-2-4-11(5-10)18(22)23/h2-5,7,15H,1H3,(H2,16,17,19,20,21)/b9-7-
InChIKeyVFJFCHUYBVJHSW-CLFYSBASSA-N
MW317.26 g/mol
LogP0.79
Rot. Bonds4

About (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide

(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide (PubChem CID 99902230) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
PubChem CID99902230
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
SMILESCC(=O)NC(=O)NC(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O5/c1-8(19)16-13(21)17-12(20)9(6-14)7-15-10-3-2-4-11(5-10)18(22)23/h2-5,7,15H,1H3,(H2,16,17,19,20,21)/b9-7-
InChIKeyVFJFCHUYBVJHSW-CLFYSBASSA-N
XLogP0.79
TPSA154.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.79
H-Bond Donors ≤ 53
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)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108834391
(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)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
CID 98698649
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108859405
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108850362
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide
CID 108830307

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide (CID 99902230) is (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide is CC(=O)NC(=O)NC(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The InChIKey is VFJFCHUYBVJHSW-CLFYSBASSA-N. The full InChI is InChI=1S/C13H11N5O5/c1-8(19)16-13(21)17-12(20)9(6-14)7-15-10-3-2-4-11(5-10)18(22)23/h2-5,7,15H,1H3,(H2,16,17,19,20,21)/b9-7-.
What are the key properties of (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide?
(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide has a molecular weight of 317.26 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide is sourced from PubChem (CID 99902230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).