(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide

C16H10ClN3O3 — CID 99887191

IUPAC(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C/c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C16H10ClN3O3/c17-15-7-6-14(20(22)23)9-11(15)8-12(10-18)16(21)19-13-4-2-1-3-5-13/h1-9H,(H,19,21)/b12-8-
InChIKeyCTDGMRKMDULPHM-WQLSENKSSA-N
MW327.73 g/mol
LogP3.79
Rot. Bonds4

About (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide

(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide (PubChem CID 99887191) has the molecular formula C16H10ClN3O3 and a molecular weight of 327.73 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
PubChem CID99887191
Molecular FormulaC16H10ClN3O3
Molecular Weight327.73 g/mol
Exact Mass327.04
IUPAC Name(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C/c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C16H10ClN3O3/c17-15-7-6-14(20(22)23)9-11(15)8-12(10-18)16(21)19-13-4-2-1-3-5-13/h1-9H,(H,19,21)/b12-8-
InChIKeyCTDGMRKMDULPHM-WQLSENKSSA-N
XLogP3.79
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 53.79
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

(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94841564
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide
CID 126004480
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 17280348
(Z)-2-cyano-3-(2-morpholin-4-yl-5-nitrophenyl)-N-phenylprop-2-enamide
CID 126008290
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1350456
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4710762
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 119056356
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126275555
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916320

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide (CID 99887191) is (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide is N#C/C(=C/c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccccc1.
What is the InChIKey of (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide?
The InChIKey is CTDGMRKMDULPHM-WQLSENKSSA-N. The full InChI is InChI=1S/C16H10ClN3O3/c17-15-7-6-14(20(22)23)9-11(15)8-12(10-18)16(21)19-13-4-2-1-3-5-13/h1-9H,(H,19,21)/b12-8-.
What are the key properties of (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide?
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide has a molecular weight of 327.73 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 99887191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).