N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide

C15H10ClN3O4 — CID 75504897

IUPACN-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide
SMILESN#CC(NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C15H10ClN3O4/c16-11-3-1-2-9(6-11)12(8-17)18-15(21)10-4-5-14(20)13(7-10)19(22)23/h1-7,12,20H,(H,18,21)
InChIKeyOTRUBVNYOJMBFK-UHFFFAOYSA-N
MW331.72 g/mol
LogP2.95
Rot. Bonds4

About N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide

N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide (PubChem CID 75504897) has the molecular formula C15H10ClN3O4 and a molecular weight of 331.72 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide
PubChem CID75504897
Molecular FormulaC15H10ClN3O4
Molecular Weight331.72 g/mol
Exact Mass331.04
IUPAC NameN-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide
SMILESN#CC(NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C15H10ClN3O4/c16-11-3-1-2-9(6-11)12(8-17)18-15(21)10-4-5-14(20)13(7-10)19(22)23/h1-7,12,20H,(H,18,21)
InChIKeyOTRUBVNYOJMBFK-UHFFFAOYSA-N
XLogP2.95
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
CID 102561312
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-N-[cyano(phenyl)methyl]-2-hydroxybenzamide
CID 60717552
N-[(R)-(3-chlorophenyl)-cyanomethyl]-2,3-dimethoxybenzamide
CID 96549369
2,6-dichloro-N-[cyano(phenyl)methyl]pyridine-4-carboxamide
CID 103605980
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
CID 99576799
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide
CID 1041284
4-hydroxy-N-[3-(1-methoxyethyl)phenyl]-3-nitrobenzamide
CID 102553914
4-bromo-N'-(3-chlorobenzoyl)-3-nitrobenzohydrazide
CID 8913316
N-[(3-chlorophenyl)-cyanomethyl]-3-ethylpyridine-4-carboxamide
CID 75504607

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide (CID 75504897) is N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide is N#CC(NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide?
The InChIKey is OTRUBVNYOJMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O4/c16-11-3-1-2-9(6-11)12(8-17)18-15(21)10-4-5-14(20)13(7-10)19(22)23/h1-7,12,20H,(H,18,21).
What are the key properties of N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide?
N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide has a molecular weight of 331.72 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-cyanomethyl]-4-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 75504897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).