6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile

C13H8BrFN4O2 — CID 103471400

IUPAC6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NCc2cc(Br)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrFN4O2/c14-10-1-2-11(15)9(4-10)7-18-13-12(19(20)21)3-8(5-16)6-17-13/h1-4,6H,7H2,(H,17,18)
InChIKeyLACQRTORCXDKPH-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.38
Rot. Bonds4

About 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile

6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 103471400) has the molecular formula C13H8BrFN4O2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
PubChem CID103471400
Molecular FormulaC13H8BrFN4O2
Molecular Weight351.14 g/mol
Exact Mass349.98
IUPAC Name6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NCc2cc(Br)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrFN4O2/c14-10-1-2-11(15)9(4-10)7-18-13-12(19(20)21)3-8(5-16)6-17-13/h1-4,6H,7H2,(H,17,18)
InChIKeyLACQRTORCXDKPH-UHFFFAOYSA-N
XLogP3.38
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.38
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-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
5-amino-2-[(5-bromo-2-fluorophenyl)methylamino]pyridine-3-carbonitrile
CID 61299853
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
CID 106048232
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
6-(1H-imidazol-5-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471795
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 106049011
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine
CID 115586003
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile (CID 103471400) is 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile is N#Cc1cnc(NCc2cc(Br)ccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is LACQRTORCXDKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4O2/c14-10-1-2-11(15)9(4-10)7-18-13-12(19(20)21)3-8(5-16)6-17-13/h1-4,6H,7H2,(H,17,18).
What are the key properties of 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 351.14 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103471400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).