2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine

C11H8BrFN4O2 — CID 104782017

IUPAC2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(Nc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H8BrFN4O2/c12-7-5-6(1-2-8(7)13)15-11-9(17(18)19)3-4-10(14)16-11/h1-5H,(H3,14,15,16)
InChIKeyUPBRWNOBTIAIGX-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.22
Rot. Bonds3

About 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine

2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine (PubChem CID 104782017) has the molecular formula C11H8BrFN4O2 and a molecular weight of 327.11 g/mol. Its IUPAC name is 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine
PubChem CID104782017
Molecular FormulaC11H8BrFN4O2
Molecular Weight327.11 g/mol
Exact Mass325.98
IUPAC Name2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(Nc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H8BrFN4O2/c12-7-5-6(1-2-8(7)13)15-11-9(17(18)19)3-4-10(14)16-11/h1-5H,(H3,14,15,16)
InChIKeyUPBRWNOBTIAIGX-UHFFFAOYSA-N
XLogP3.22
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.22
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

N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
2-N-(3-bromo-4-chlorophenyl)-3-nitropyridine-2,6-diamine
CID 80855442
2-N-(3-chloro-5-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 107371066
2-N-(4-bromo-2-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 80759954
3-nitro-2-N-(2,3,5,6-tetrafluorophenyl)pyridine-2,6-diamine
CID 107647104
5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide
CID 104781598
3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
CID 80759844
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82713499
N-(4-fluoro-3-methoxyphenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 114841187
2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine
CID 81289863
2-N-(3-bromo-4-fluorophenyl)-3-chloropyridine-2,5-diamine
CID 114046311

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine (CID 104782017) is 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine is Nc1ccc([N+](=O)[O-])c(Nc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine?
The InChIKey is UPBRWNOBTIAIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4O2/c12-7-5-6(1-2-8(7)13)15-11-9(17(18)19)3-4-10(14)16-11/h1-5H,(H3,14,15,16).
What are the key properties of 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine?
2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine has a molecular weight of 327.11 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 104782017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).