4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile

C15H12N2O2 — CID 70273781

IUPAC4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile
SMILESCc1cc([N+](=O)[O-])ccc1-c1cc(C#N)ccc1C
InChIInChI=1S/C15H12N2O2/c1-10-3-4-12(9-16)8-15(10)14-6-5-13(17(18)19)7-11(14)2/h3-8H,1-2H3
InChIKeyPPPVUQJTNGZUEG-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.75
Rot. Bonds2

About 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile

4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile (PubChem CID 70273781) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile
PubChem CID70273781
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile
SMILESCc1cc([N+](=O)[O-])ccc1-c1cc(C#N)ccc1C
InChIInChI=1S/C15H12N2O2/c1-10-3-4-12(9-16)8-15(10)14-6-5-13(17(18)19)7-11(14)2/h3-8H,1-2H3
InChIKeyPPPVUQJTNGZUEG-UHFFFAOYSA-N
XLogP3.75
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
7-nitro-9,9-dipropylfluorene-2-carbonitrile
CID 11023645
4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile
CID 622181
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
5-(2-methyl-5-nitrophenyl)furan-2-carbonitrile
CID 2992476
4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
CID 107663140
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
4-fluoro-3-[(2-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 115766244
5,7-dinitro-9-oxofluorene-2-carbonitrile
CID 71329076

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile?
The IUPAC name of 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile (CID 70273781) is 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile is Cc1cc([N+](=O)[O-])ccc1-c1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile?
The InChIKey is PPPVUQJTNGZUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-10-3-4-12(9-16)8-15(10)14-6-5-13(17(18)19)7-11(14)2/h3-8H,1-2H3.
What are the key properties of 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile?
4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile has a molecular weight of 252.27 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile is sourced from PubChem (CID 70273781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).