6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine

C12H10BrFN4O2 — CID 79827105

IUPAC6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCc2cc(Br)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN4O2/c13-8-1-2-9(14)7(5-8)6-16-11-4-3-10(18(19)20)12(15)17-11/h1-5H,6H2,(H3,15,16,17)
InChIKeyIUMSHHWOKLVPQB-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.09
Rot. Bonds4

About 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine

6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 79827105) has the molecular formula C12H10BrFN4O2 and a molecular weight of 341.14 g/mol. Its IUPAC name is 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID79827105
Molecular FormulaC12H10BrFN4O2
Molecular Weight341.14 g/mol
Exact Mass340.00
IUPAC Name6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCc2cc(Br)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN4O2/c13-8-1-2-9(14)7(5-8)6-16-11-4-3-10(18(19)20)12(15)17-11/h1-5H,6H2,(H3,15,16,17)
InChIKeyIUMSHHWOKLVPQB-UHFFFAOYSA-N
XLogP3.09
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 53.09
H-Bond Donors ≤ 52
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-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 10083938
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
6-[(5-bromo-2-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 79098714
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
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
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 103471400

Frequently Asked Questions

What is the IUPAC name of 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine (CID 79827105) is 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCc2cc(Br)ccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is IUMSHHWOKLVPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O2/c13-8-1-2-9(14)7(5-8)6-16-11-4-3-10(18(19)20)12(15)17-11/h1-5H,6H2,(H3,15,16,17).
What are the key properties of 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine?
6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 341.14 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 79827105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).