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

C14H11BrN4O2 — CID 103471465

IUPAC6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])c(C#N)n1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN4O2/c1-9(10-2-4-11(15)5-3-10)17-14-7-6-13(19(20)21)12(8-16)18-14/h2-7,9H,1H3,(H,17,18)
InChIKeyWUHROIRJHVLOKY-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.80
Rot. Bonds4

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

6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471465) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103471465
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])c(C#N)n1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN4O2/c1-9(10-2-4-11(15)5-3-10)17-14-7-6-13(19(20)21)12(8-16)18-14/h2-7,9H,1H3,(H,17,18)
InChIKeyWUHROIRJHVLOKY-UHFFFAOYSA-N
XLogP3.80
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.80
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-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471487
6-[1-(4-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471463
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103472001
6-[1-(2-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471461
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
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
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
3-[1-(4-bromophenyl)ethylamino]pyrazine-2-carbonitrile
CID 62673239

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile (CID 103471465) is 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile is CC(Nc1ccc([N+](=O)[O-])c(C#N)n1)c1ccc(Br)cc1.
What is the InChIKey of 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is WUHROIRJHVLOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-9(10-2-4-11(15)5-3-10)17-14-7-6-13(19(20)21)12(8-16)18-14/h2-7,9H,1H3,(H,17,18).
What are the key properties of 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile?
6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 347.17 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).