4-methyl-2-(4-methylphenyl)-1-nitrobenzene

C14H13NO2 — CID 57163038

IUPAC4-methyl-2-(4-methylphenyl)-1-nitrobenzene
SMILESCc1ccc(-c2cc(C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO2/c1-10-3-6-12(7-4-10)13-9-11(2)5-8-14(13)15(16)17/h3-9H,1-2H3
InChIKeyVHQJVIHHDPRPLH-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.88
Rot. Bonds2

About 4-methyl-2-(4-methylphenyl)-1-nitrobenzene

4-methyl-2-(4-methylphenyl)-1-nitrobenzene (PubChem CID 57163038) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-methyl-2-(4-methylphenyl)-1-nitrobenzene.

Molecular Properties

Compound Name4-methyl-2-(4-methylphenyl)-1-nitrobenzene
PubChem CID57163038
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-methyl-2-(4-methylphenyl)-1-nitrobenzene
SMILESCc1ccc(-c2cc(C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO2/c1-10-3-6-12(7-4-10)13-9-11(2)5-8-14(13)15(16)17/h3-9H,1-2H3
InChIKeyVHQJVIHHDPRPLH-UHFFFAOYSA-N
XLogP3.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.88
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

3-(4-methylphenyl)-4-nitrophenol
CID 45098062
2-[4-(5-methyl-2-nitrophenyl)phenyl]ethanamine
CID 82039501
2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
CID 144942949
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587
3-(4-methylphenyl)-4-nitropyridine
CID 70804382
1,4-dimethyl-2-nitrobenzene
CID 20849377
5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 65462227
5-(5-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 65461215
4-methyl-2-nitrophenolate
CID 6989903
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
4-(4-methylphenyl)-3-nitropyridine
CID 59113375

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylphenyl)-1-nitrobenzene?
The IUPAC name of 4-methyl-2-(4-methylphenyl)-1-nitrobenzene (CID 57163038) is 4-methyl-2-(4-methylphenyl)-1-nitrobenzene.
What is the SMILES notation for 4-methyl-2-(4-methylphenyl)-1-nitrobenzene?
The canonical SMILES for 4-methyl-2-(4-methylphenyl)-1-nitrobenzene is Cc1ccc(-c2cc(C)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-2-(4-methylphenyl)-1-nitrobenzene?
The InChIKey is VHQJVIHHDPRPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-3-6-12(7-4-10)13-9-11(2)5-8-14(13)15(16)17/h3-9H,1-2H3.
What are the key properties of 4-methyl-2-(4-methylphenyl)-1-nitrobenzene?
4-methyl-2-(4-methylphenyl)-1-nitrobenzene has a molecular weight of 227.26 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylphenyl)-1-nitrobenzene is sourced from PubChem (CID 57163038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).