1-methyl-2-[(3-nitrophenyl)methyl]benzene

C14H13NO2 — CID 174546856

IUPAC1-methyl-2-[(3-nitrophenyl)methyl]benzene
SMILESCc1ccccc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO2/c1-11-5-2-3-7-13(11)9-12-6-4-8-14(10-12)15(16)17/h2-8,10H,9H2,1H3
InChIKeyZUPFVEUSCLVQIX-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.49
Rot. Bonds3

About 1-methyl-2-[(3-nitrophenyl)methyl]benzene

1-methyl-2-[(3-nitrophenyl)methyl]benzene (PubChem CID 174546856) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-methyl-2-[(3-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(3-nitrophenyl)methyl]benzene
PubChem CID174546856
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-methyl-2-[(3-nitrophenyl)methyl]benzene
SMILESCc1ccccc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO2/c1-11-5-2-3-7-13(11)9-12-6-4-8-14(10-12)15(16)17/h2-8,10H,9H2,1H3
InChIKeyZUPFVEUSCLVQIX-UHFFFAOYSA-N
XLogP3.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.49
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-2-[(3-nitrophenyl)methyl]benzene 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

1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
4-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]pyridine
CID 151966774
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(3-nitrophenyl)methyl]benzene?
The IUPAC name of 1-methyl-2-[(3-nitrophenyl)methyl]benzene (CID 174546856) is 1-methyl-2-[(3-nitrophenyl)methyl]benzene.
What is the SMILES notation for 1-methyl-2-[(3-nitrophenyl)methyl]benzene?
The canonical SMILES for 1-methyl-2-[(3-nitrophenyl)methyl]benzene is Cc1ccccc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-2-[(3-nitrophenyl)methyl]benzene?
The InChIKey is ZUPFVEUSCLVQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-11-5-2-3-7-13(11)9-12-6-4-8-14(10-12)15(16)17/h2-8,10H,9H2,1H3.
What are the key properties of 1-methyl-2-[(3-nitrophenyl)methyl]benzene?
1-methyl-2-[(3-nitrophenyl)methyl]benzene has a molecular weight of 227.26 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(3-nitrophenyl)methyl]benzene is sourced from PubChem (CID 174546856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).