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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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).