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

C15H14N2O4 — CID 110902363

IUPACN-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccccc1CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4/c18-10-13-5-2-1-4-12(13)9-16-15(19)11-6-3-7-14(8-11)17(20)21/h1-8,18H,9-10H2,(H,16,19)
InChIKeyLFFLJHBQRLOAKO-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.02
Rot. Bonds5

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

N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide (PubChem CID 110902363) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
PubChem CID110902363
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC NameN-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccccc1CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4/c18-10-13-5-2-1-4-12(13)9-16-15(19)11-6-3-7-14(8-11)17(20)21/h1-8,18H,9-10H2,(H,16,19)
InChIKeyLFFLJHBQRLOAKO-UHFFFAOYSA-N
XLogP2.02
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.02
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'}

Analyze N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
3-N-[[2-(hydroxymethyl)phenyl]methyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 111458178
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717

Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide (CID 110902363) is N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide is O=C(NCc1ccccc1CO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is LFFLJHBQRLOAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-10-13-5-2-1-4-12(13)9-16-15(19)11-6-3-7-14(8-11)17(20)21/h1-8,18H,9-10H2,(H,16,19).
What are the key properties of N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide?
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 286.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 110902363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).