6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile

C15H13N3O2 — CID 102015085

IUPAC6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile
SMILESCNc1cc(C)c(C#N)c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O2/c1-10-8-13(17-2)15(18(19)20)14(12(10)9-16)11-6-4-3-5-7-11/h3-8,17H,1-2H3
InChIKeyOIIULNWCWVETNO-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.48
Rot. Bonds3

About 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile

6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile (PubChem CID 102015085) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile.

Molecular Properties

Compound Name6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile
PubChem CID102015085
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile
SMILESCNc1cc(C)c(C#N)c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O2/c1-10-8-13(17-2)15(18(19)20)14(12(10)9-16)11-6-4-3-5-7-11/h3-8,17H,1-2H3
InChIKeyOIIULNWCWVETNO-UHFFFAOYSA-N
XLogP3.48
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile?
The IUPAC name of 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile (CID 102015085) is 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile.
What is the SMILES notation for 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile?
The canonical SMILES for 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile is CNc1cc(C)c(C#N)c(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile?
The InChIKey is OIIULNWCWVETNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-8-13(17-2)15(18(19)20)14(12(10)9-16)11-6-4-3-5-7-11/h3-8,17H,1-2H3.
What are the key properties of 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile?
6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile is sourced from PubChem (CID 102015085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).