(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide

C14H16N4O3 — CID 108834391

IUPAC(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O3/c1-3-10(2)17-14(19)11(8-15)9-16-12-5-4-6-13(7-12)18(20)21/h4-7,9-10,16H,3H2,1-2H3,(H,17,19)/b11-9-
InChIKeyVGOREAAXZBFFJZ-LUAWRHEFSA-N
MW288.31 g/mol
LogP2.33
Rot. Bonds6

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

(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide (PubChem CID 108834391) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
PubChem CID108834391
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O3/c1-3-10(2)17-14(19)11(8-15)9-16-12-5-4-6-13(7-12)18(20)21/h4-7,9-10,16H,3H2,1-2H3,(H,17,19)/b11-9-
InChIKeyVGOREAAXZBFFJZ-LUAWRHEFSA-N
XLogP2.33
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
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)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
CID 108834405
3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108834291
(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 99902230
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(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-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853467
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853476

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide (CID 108834391) is (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide?
The InChIKey is VGOREAAXZBFFJZ-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-10(2)17-14(19)11(8-15)9-16-12-5-4-6-13(7-12)18(20)21/h4-7,9-10,16H,3H2,1-2H3,(H,17,19)/b11-9-.
What are the key properties of (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide?
(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide has a molecular weight of 288.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108834391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).