(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile

C16H9ClN2O4 — CID 21286087

IUPAC(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile
SMILESN#C/C(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])=C(/O)c1ccccc1
InChIInChI=1S/C16H9ClN2O4/c17-11-6-7-12(14(8-11)19(22)23)16(21)13(9-18)15(20)10-4-2-1-3-5-10/h1-8,20H/b15-13-
InChIKeyGEHHHJMVRSBPKU-SQFISAMPSA-N
MW328.71 g/mol
LogP3.92
Rot. Bonds4

About (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile

(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile (PubChem CID 21286087) has the molecular formula C16H9ClN2O4 and a molecular weight of 328.71 g/mol. Its IUPAC name is (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile
PubChem CID21286087
Molecular FormulaC16H9ClN2O4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile
SMILESN#C/C(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])=C(/O)c1ccccc1
InChIInChI=1S/C16H9ClN2O4/c17-11-6-7-12(14(8-11)19(22)23)16(21)13(9-18)15(20)10-4-2-1-3-5-10/h1-8,20H/b15-13-
InChIKeyGEHHHJMVRSBPKU-SQFISAMPSA-N
XLogP3.92
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
CID 67899641
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4,4-difluoro-3-oxopentanenitrile
CID 67899758
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
(Z)-3-chloro-3-(4-chloro-2-nitrophenyl)prop-2-enenitrile
CID 43155408
4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile
CID 54546740
4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile
CID 79405635
3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 131844104
(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
CID 54716786
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile (CID 21286087) is (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile is N#C/C(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])=C(/O)c1ccccc1.
What is the InChIKey of (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile?
The InChIKey is GEHHHJMVRSBPKU-SQFISAMPSA-N. The full InChI is InChI=1S/C16H9ClN2O4/c17-11-6-7-12(14(8-11)19(22)23)16(21)13(9-18)15(20)10-4-2-1-3-5-10/h1-8,20H/b15-13-.
What are the key properties of (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile?
(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile has a molecular weight of 328.71 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile is sourced from PubChem (CID 21286087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).