1-methyl-3-nitro-2-phenylbenzene

C13H11NO2 — CID 12733092

IUPAC1-methyl-3-nitro-2-phenylbenzene
SMILESCc1cccc([N+](=O)[O-])c1-c1ccccc1
InChIInChI=1S/C13H11NO2/c1-10-6-5-9-12(14(15)16)13(10)11-7-3-2-4-8-11/h2-9H,1H3
InChIKeyKJZHFUXZSSLTNG-UHFFFAOYSA-N
MW213.24 g/mol
LogP3.57
Rot. Bonds2

About 1-methyl-3-nitro-2-phenylbenzene

1-methyl-3-nitro-2-phenylbenzene (PubChem CID 12733092) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-methyl-3-nitro-2-phenylbenzene.

Molecular Properties

Compound Name1-methyl-3-nitro-2-phenylbenzene
PubChem CID12733092
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name1-methyl-3-nitro-2-phenylbenzene
SMILESCc1cccc([N+](=O)[O-])c1-c1ccccc1
InChIInChI=1S/C13H11NO2/c1-10-6-5-9-12(14(15)16)13(10)11-7-3-2-4-8-11/h2-9H,1H3
InChIKeyKJZHFUXZSSLTNG-UHFFFAOYSA-N
XLogP3.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-nitro-2-phenylbenzene 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

2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701
sodium;hydride;3-nitro-2-phenylphenol
CID 175105710
4-methyl-3-(2-methyl-6-nitrophenyl)aniline
CID 100971309
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
N-hydroxy-3-nitro-2-phenylbenzamide
CID 173392497
(2-methyl-3-nitrophenyl)-(2-methylphenyl)imino-oxidoazanium
CID 14528178
1-methyl-2-nitrobenzene;2-methylpropan-1-amine
CID 22279203
4-(2,6-dinitrophenyl)benzoic acid
CID 150181338
3-(2-methyl-6-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 11074534
cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine
CID 178202699

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitro-2-phenylbenzene?
The IUPAC name of 1-methyl-3-nitro-2-phenylbenzene (CID 12733092) is 1-methyl-3-nitro-2-phenylbenzene.
What is the SMILES notation for 1-methyl-3-nitro-2-phenylbenzene?
The canonical SMILES for 1-methyl-3-nitro-2-phenylbenzene is Cc1cccc([N+](=O)[O-])c1-c1ccccc1.
What is the InChIKey of 1-methyl-3-nitro-2-phenylbenzene?
The InChIKey is KJZHFUXZSSLTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-10-6-5-9-12(14(15)16)13(10)11-7-3-2-4-8-11/h2-9H,1H3.
What are the key properties of 1-methyl-3-nitro-2-phenylbenzene?
1-methyl-3-nitro-2-phenylbenzene has a molecular weight of 213.24 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-2-phenylbenzene is sourced from PubChem (CID 12733092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).