1-(3-methylphenyl)-2-nitrobenzene

C13H11NO2 — CID 12592509

IUPAC1-(3-methylphenyl)-2-nitrobenzene
SMILESCc1cccc(-c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11NO2/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14(15)16/h2-9H,1H3
InChIKeyXKKOPNJUDNUNKW-UHFFFAOYSA-N
MW213.24 g/mol
LogP3.57
Rot. Bonds2

About 1-(3-methylphenyl)-2-nitrobenzene

1-(3-methylphenyl)-2-nitrobenzene (PubChem CID 12592509) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-nitrobenzene
PubChem CID12592509
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name1-(3-methylphenyl)-2-nitrobenzene
SMILESCc1cccc(-c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11NO2/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14(15)16/h2-9H,1H3
InChIKeyXKKOPNJUDNUNKW-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'}

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Related Compounds

1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
6-chloro-2-(3-methylphenyl)-3-nitropyridine
CID 79073948
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
4-(2-nitrophenyl)-2-phenylpyridine
CID 102105042
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
9,9-dimethyl-3-(2-nitrophenyl)fluorene
CID 134530448
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
5-(3-methylphenyl)-2-nitro-N-phenylaniline
CID 122581103
1-nitro-2-phenylbenzene;pyridine
CID 174774599
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
2-(3-methylphenyl)phenol
CID 11206198
1-(3-chlorophenyl)-3-methyl-2-(2-nitrophenyl)-5-phenylbenzene
CID 149458910

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-nitrobenzene?
The IUPAC name of 1-(3-methylphenyl)-2-nitrobenzene (CID 12592509) is 1-(3-methylphenyl)-2-nitrobenzene.
What is the SMILES notation for 1-(3-methylphenyl)-2-nitrobenzene?
The canonical SMILES for 1-(3-methylphenyl)-2-nitrobenzene is Cc1cccc(-c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(3-methylphenyl)-2-nitrobenzene?
The InChIKey is XKKOPNJUDNUNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14(15)16/h2-9H,1H3.
What are the key properties of 1-(3-methylphenyl)-2-nitrobenzene?
1-(3-methylphenyl)-2-nitrobenzene 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-(3-methylphenyl)-2-nitrobenzene is sourced from PubChem (CID 12592509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).