3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide

C14H11ClN2O4 — CID 82778769

IUPAC3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1CO)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H11ClN2O4/c15-11-7-9(5-6-13(11)17(20)21)14(19)16-12-4-2-1-3-10(12)8-18/h1-7,18H,8H2,(H,16,19)
InChIKeyHBZHHQOSEJAOEA-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.99
Rot. Bonds4

About 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide

3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide (PubChem CID 82778769) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide
PubChem CID82778769
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1CO)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H11ClN2O4/c15-11-7-9(5-6-13(11)17(20)21)14(19)16-12-4-2-1-3-10(12)8-18/h1-7,18H,8H2,(H,16,19)
InChIKeyHBZHHQOSEJAOEA-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 ≤ 500306.71
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

3-chloro-N-(2-chloro-3-pyridinyl)-4-nitrobenzamide
CID 821596
2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115931017
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
3-chloro-N-(2-chloro-5-fluorophenyl)-4-nitrobenzamide
CID 103873201
3-chloro-N-(2,6-difluorophenyl)-4-nitrobenzamide
CID 82775247
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
3,4-difluoro-N-[2-(hydroxymethyl)phenyl]benzamide
CID 61498076
N-(2-bromo-4-fluorophenyl)-3-chloro-4-nitrobenzamide
CID 82778464
3,4-dichloro-N-(2-chlorophenyl)-5-nitrobenzamide
CID 43215262
4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
CID 119440638
6-chloro-N-[2-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 60655184
4-chloro-N-[2-[[2-(2-nitrophenyl)acetyl]amino]phenyl]benzamide
CID 31969807

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide (CID 82778769) is 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide is O=C(Nc1ccccc1CO)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide?
The InChIKey is HBZHHQOSEJAOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c15-11-7-9(5-6-13(11)17(20)21)14(19)16-12-4-2-1-3-10(12)8-18/h1-7,18H,8H2,(H,16,19).
What are the key properties of 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide?
3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide has a molecular weight of 306.71 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 3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 82778769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).