(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide

C16H9Cl2N3O3 — CID 19173103

IUPAC(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9Cl2N3O3/c17-12-3-1-10(2-4-12)7-11(9-19)16(22)20-13-5-6-14(18)15(8-13)21(23)24/h1-8H,(H,20,22)/b11-7+
InChIKeyVLDQQTIWJPLQET-YRNVUSSQSA-N
MW362.17 g/mol
LogP4.45
Rot. Bonds4

About (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide

(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 19173103) has the molecular formula C16H9Cl2N3O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID19173103
Molecular FormulaC16H9Cl2N3O3
Molecular Weight362.17 g/mol
Exact Mass361.00
IUPAC Name(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9Cl2N3O3/c17-12-3-1-10(2-4-12)7-11(9-19)16(22)20-13-5-6-14(18)15(8-13)21(23)24/h1-8H,(H,20,22)/b11-7+
InChIKeyVLDQQTIWJPLQET-YRNVUSSQSA-N
XLogP4.45
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
[4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 3789641
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
CID 6308958
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852238

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 19173103) is (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is VLDQQTIWJPLQET-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3/c17-12-3-1-10(2-4-12)7-11(9-19)16(22)20-13-5-6-14(18)15(8-13)21(23)24/h1-8H,(H,20,22)/b11-7+.
What are the key properties of (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 362.17 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 19173103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).