4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile

C13H9BrN4O2 — CID 78965249

IUPAC4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2ccc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrN4O2/c14-10-2-3-11(16-7-10)8-17-12-4-1-9(6-15)5-13(12)18(19)20/h1-5,7,17H,8H2
InChIKeySDROHWLIQWPNLD-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.24
Rot. Bonds4

About 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile

4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile (PubChem CID 78965249) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
PubChem CID78965249
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2ccc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrN4O2/c14-10-2-3-11(16-7-10)8-17-12-4-1-9(6-15)5-13(12)18(19)20/h1-5,7,17H,8H2
InChIKeySDROHWLIQWPNLD-UHFFFAOYSA-N
XLogP3.24
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.24
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

3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
CID 78965483
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
CID 79767441
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-3-nitrobenzonitrile
CID 134017959

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile (CID 78965249) is 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCc2ccc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile?
The InChIKey is SDROHWLIQWPNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c14-10-2-3-11(16-7-10)8-17-12-4-1-9(6-15)5-13(12)18(19)20/h1-5,7,17H,8H2.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile?
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile has a molecular weight of 333.15 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 78965249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).