2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide

C14H11ClN2O4 — CID 115931017

IUPAC2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccccc1CO)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H11ClN2O4/c15-13-10(5-3-7-12(13)17(20)21)14(19)16-11-6-2-1-4-9(11)8-18/h1-7,18H,8H2,(H,16,19)
InChIKeyXSPBYGYQARVOFG-UHFFFAOYSA-N
MW306.70 g/mol
LogP2.99
Rot. Bonds4

About 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide

2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide (PubChem CID 115931017) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.70 g/mol. Its IUPAC name is 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide
PubChem CID115931017
Molecular FormulaC14H11ClN2O4
Molecular Weight306.70 g/mol
Exact Mass306.04
IUPAC Name2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccccc1CO)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H11ClN2O4/c15-13-10(5-3-7-12(13)17(20)21)14(19)16-11-6-2-1-4-9(11)8-18/h1-7,18H,8H2,(H,16,19)
InChIKeyXSPBYGYQARVOFG-UHFFFAOYSA-N
XLogP2.99
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-N-(2-chloro-3-pyridinyl)-3-nitrobenzamide
CID 115930967
3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide
CID 82778769
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
2-chloro-N-(4-hydroxyphenyl)-3-nitrobenzamide
CID 115931016
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
N-(2-bromo-5-methylphenyl)-2-chloro-3-nitrobenzamide
CID 115931391
2-amino-N-(2-chlorophenyl)-3-nitrobenzamide
CID 115677618
2,5-dichloro-N-[2-(hydroxymethyl)phenyl]benzamide
CID 61497828
3-hydroxy-N-[2-(hydroxymethyl)phenyl]-2-methylbenzamide
CID 82828984
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide (CID 115931017) is 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide is O=C(Nc1ccccc1CO)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide?
The InChIKey is XSPBYGYQARVOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c15-13-10(5-3-7-12(13)17(20)21)14(19)16-11-6-2-1-4-9(11)8-18/h1-7,18H,8H2,(H,16,19).
What are the key properties of 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide?
2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide has a molecular weight of 306.70 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 115931017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).