4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile

C13H6BrN5O2 — CID 107793116

IUPAC4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H6BrN5O2/c14-10-4-12(19(20)21)13(17-7-10)18-11-2-1-8(5-15)9(3-11)6-16/h1-4,7H,(H,17,18)
InChIKeyIPIGVMGKQISWQH-UHFFFAOYSA-N
MW344.13 g/mol
LogP3.24
Rot. Bonds3

About 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile

4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile (PubChem CID 107793116) has the molecular formula C13H6BrN5O2 and a molecular weight of 344.13 g/mol. Its IUPAC name is 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
PubChem CID107793116
Molecular FormulaC13H6BrN5O2
Molecular Weight344.13 g/mol
Exact Mass342.97
IUPAC Name4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H6BrN5O2/c14-10-4-12(19(20)21)13(17-7-10)18-11-2-1-8(5-15)9(3-11)6-16/h1-4,7H,(H,17,18)
InChIKeyIPIGVMGKQISWQH-UHFFFAOYSA-N
XLogP3.24
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081
5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
CID 63652651
5-bromo-3-nitropyridine-2-carbonitrile
CID 2769698
4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile
CID 114002030
5-bromo-N-(2,4-difluorophenyl)-3-nitropyridin-2-amine
CID 61375850
methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
CID 156811028
N-(5-bromo-3-nitro-2-pyridinyl)-4-methyl-1,3-thiazol-2-amine
CID 61373220
5-bromo-N-(2-ethylphenyl)-3-nitropyridin-2-amine
CID 63463330
5-bromo-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 61229223
5-bromo-3-nitro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyridin-2-amine
CID 63462010

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile (CID 107793116) is 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile is N#Cc1ccc(Nc2ncc(Br)cc2[N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is IPIGVMGKQISWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrN5O2/c14-10-4-12(19(20)21)13(17-7-10)18-11-2-1-8(5-15)9(3-11)6-16/h1-4,7H,(H,17,18).
What are the key properties of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile?
4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 344.13 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107793116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).