(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide

C14H15ClN4O3 — CID 108832902

IUPAC(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN4O3/c1-9(2)7-18-14(20)10(6-16)8-17-11-3-4-12(15)13(5-11)19(21)22/h3-5,8-9,17H,7H2,1-2H3,(H,18,20)/b10-8-
InChIKeyAHTYLYLOYCXWCF-NTMALXAHSA-N
MW322.75 g/mol
LogP2.84
Rot. Bonds6

About (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide

(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide (PubChem CID 108832902) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
PubChem CID108832902
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN4O3/c1-9(2)7-18-14(20)10(6-16)8-17-11-3-4-12(15)13(5-11)19(21)22/h3-5,8-9,17H,7H2,1-2H3,(H,18,20)/b10-8-
InChIKeyAHTYLYLOYCXWCF-NTMALXAHSA-N
XLogP2.84
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.84
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

2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844018
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815414
(Z)-3-(4-acetamidoanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832812
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826959
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide (CID 108832902) is (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is AHTYLYLOYCXWCF-NTMALXAHSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-9(2)7-18-14(20)10(6-16)8-17-11-3-4-12(15)13(5-11)19(21)22/h3-5,8-9,17H,7H2,1-2H3,(H,18,20)/b10-8-.
What are the key properties of (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 322.75 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 108832902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).