6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile

C15H14N4O2 — CID 103471487

IUPAC6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(C#N)n2)cc1
InChIInChI=1S/C15H14N4O2/c1-10-3-5-12(6-4-10)11(2)17-15-8-7-14(19(20)21)13(9-16)18-15/h3-8,11H,1-2H3,(H,17,18)
InChIKeyQVTKZEOIQGVZSC-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.34
Rot. Bonds4

About 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile

6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471487) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103471487
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(C#N)n2)cc1
InChIInChI=1S/C15H14N4O2/c1-10-3-5-12(6-4-10)11(2)17-15-8-7-14(19(20)21)13(9-16)18-15/h3-8,11H,1-2H3,(H,17,18)
InChIKeyQVTKZEOIQGVZSC-UHFFFAOYSA-N
XLogP3.34
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-[1-(4-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471463
6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471465
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103472001
6-[1-(2-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471461
3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile
CID 103471442
3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile
CID 103472104
6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103471695
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
6-[1-(4-methyl-3-nitrophenyl)ethylamino]pyridine-3-carbonitrile
CID 122146778
3-amino-6-[1-(4-fluorophenyl)ethylamino]pyridine-2-carbonitrile
CID 103467892
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
3-nitro-6-[(2-propan-2-ylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471906

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile (CID 103471487) is 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile is Cc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(C#N)n2)cc1.
What is the InChIKey of 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is QVTKZEOIQGVZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10-3-5-12(6-4-10)11(2)17-15-8-7-14(19(20)21)13(9-16)18-15/h3-8,11H,1-2H3,(H,17,18).
What are the key properties of 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile?
6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 282.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).