N-(3,4-dimethoxyphenyl)-2-nitrobenzamide

C15H14N2O5 — CID 2062236

IUPACN-(3,4-dimethoxyphenyl)-2-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H14N2O5/c1-21-13-8-7-10(9-14(13)22-2)16-15(18)11-5-3-4-6-12(11)17(19)20/h3-9H,1-2H3,(H,16,18)
InChIKeyDMTIPURYTPEYCG-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.86
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-2-nitrobenzamide

N-(3,4-dimethoxyphenyl)-2-nitrobenzamide (PubChem CID 2062236) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-nitrobenzamide
PubChem CID2062236
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC NameN-(3,4-dimethoxyphenyl)-2-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H14N2O5/c1-21-13-8-7-10(9-14(13)22-2)16-15(18)11-5-3-4-6-12(11)17(19)20/h3-9H,1-2H3,(H,16,18)
InChIKeyDMTIPURYTPEYCG-UHFFFAOYSA-N
XLogP2.86
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
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'}

Analyze N-(3,4-dimethoxyphenyl)-2-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-nitrobenzamide (CID 2062236) is N-(3,4-dimethoxyphenyl)-2-nitrobenzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-nitrobenzamide is COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The InChIKey is DMTIPURYTPEYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-21-13-8-7-10(9-14(13)22-2)16-15(18)11-5-3-4-6-12(11)17(19)20/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
N-(3,4-dimethoxyphenyl)-2-nitrobenzamide has a molecular weight of 302.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-nitrobenzamide is sourced from PubChem (CID 2062236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).