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

C13H8BrFN4O2 — CID 103471399

IUPAC6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCc2cc(Br)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8BrFN4O2/c14-9-1-2-10(15)8(5-9)7-17-13-4-3-12(19(20)21)11(6-16)18-13/h1-5H,7H2,(H,17,18)
InChIKeyOKGBZEJCRJCSDU-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.38
Rot. Bonds4

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

6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471399) has the molecular formula C13H8BrFN4O2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103471399
Molecular FormulaC13H8BrFN4O2
Molecular Weight351.14 g/mol
Exact Mass349.98
IUPAC Name6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCc2cc(Br)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8BrFN4O2/c14-9-1-2-10(15)8(5-9)7-17-13-4-3-12(19(20)21)11(6-16)18-13/h1-5H,7H2,(H,17,18)
InChIKeyOKGBZEJCRJCSDU-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

6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 79827105
6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471499
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 103471400
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471532
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858
6-[(5-bromo-2-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 79098714

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile (CID 103471399) is 6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NCc2cc(Br)ccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is OKGBZEJCRJCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4O2/c14-9-1-2-10(15)8(5-9)7-17-13-4-3-12(19(20)21)11(6-16)18-13/h1-5H,7H2,(H,17,18).
What are the key properties of 6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-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]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).