1-methyl-2-nitro-4-phenylbenzene

C13H11NO2 — CID 12909826

IUPAC1-methyl-2-nitro-4-phenylbenzene
SMILESCc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO2/c1-10-7-8-12(9-13(10)14(15)16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyCTQRIQAPSQNCAW-UHFFFAOYSA-N
MW213.24 g/mol
LogP3.57
Rot. Bonds2

About 1-methyl-2-nitro-4-phenylbenzene

1-methyl-2-nitro-4-phenylbenzene (PubChem CID 12909826) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-methyl-2-nitro-4-phenylbenzene.

Molecular Properties

Compound Name1-methyl-2-nitro-4-phenylbenzene
PubChem CID12909826
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name1-methyl-2-nitro-4-phenylbenzene
SMILESCc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO2/c1-10-7-8-12(9-13(10)14(15)16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyCTQRIQAPSQNCAW-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

4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
ethane;2-nitro-4-phenylphenol
CID 142062484
2-nitro-4-phenylphenol
CID 13447
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
CID 134628498
1,4-dimethyl-2-nitrobenzene
CID 20849377
1-(2-nitro-4-phenylphenyl)-4-phenylnaphthalene
CID 90215701
6-chloro-2-(4-methyl-3-nitrophenyl)-4-phenylquinoline
CID 8965952
1-(4-methyl-3-nitrophenyl)isoquinoline
CID 122399289
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
N-methyl-N-(2-nitro-4-phenylphenyl)acetamide
CID 70088982
2-ethynyl-1-nitro-4-phenylbenzene
CID 176548417

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-4-phenylbenzene?
The IUPAC name of 1-methyl-2-nitro-4-phenylbenzene (CID 12909826) is 1-methyl-2-nitro-4-phenylbenzene.
What is the SMILES notation for 1-methyl-2-nitro-4-phenylbenzene?
The canonical SMILES for 1-methyl-2-nitro-4-phenylbenzene is Cc1ccc(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitro-4-phenylbenzene?
The InChIKey is CTQRIQAPSQNCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-10-7-8-12(9-13(10)14(15)16)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 1-methyl-2-nitro-4-phenylbenzene?
1-methyl-2-nitro-4-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-2-nitro-4-phenylbenzene is sourced from PubChem (CID 12909826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).