3-(2-bromoethyl)-5-nitropyridin-4-amine

C7H8BrN3O2 — CID 91057411

IUPAC3-(2-bromoethyl)-5-nitropyridin-4-amine
SMILESNc1c(CCBr)cncc1[N+](=O)[O-]
InChIInChI=1S/C7H8BrN3O2/c8-2-1-5-3-10-4-6(7(5)9)11(12)13/h3-4H,1-2H2,(H2,9,10)
InChIKeyOMGQUZZODJUWBY-UHFFFAOYSA-N
MW246.06 g/mol
LogP1.51
Rot. Bonds3

About 3-(2-bromoethyl)-5-nitropyridin-4-amine

3-(2-bromoethyl)-5-nitropyridin-4-amine (PubChem CID 91057411) has the molecular formula C7H8BrN3O2 and a molecular weight of 246.06 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-nitropyridin-4-amine
PubChem CID91057411
Molecular FormulaC7H8BrN3O2
Molecular Weight246.06 g/mol
Exact Mass244.98
IUPAC Name3-(2-bromoethyl)-5-nitropyridin-4-amine
SMILESNc1c(CCBr)cncc1[N+](=O)[O-]
InChIInChI=1S/C7H8BrN3O2/c8-2-1-5-3-10-4-6(7(5)9)11(12)13/h3-4H,1-2H2,(H2,9,10)
InChIKeyOMGQUZZODJUWBY-UHFFFAOYSA-N
XLogP1.51
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine
CID 170497910
4-bromo-5-nitropyridin-3-amine
CID 130705399
(4-bromo-5-nitro-3-pyridinyl)methanol
CID 131191096
3-nitro-5-(trifluoromethyl)pyridin-4-amine
CID 118811335
3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol
CID 169485362
3-(bromomethyl)-2-(difluoromethyl)-5-nitropyridin-4-amine
CID 130106839
4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478801
3-nitro-5-propan-2-yloxypyridin-4-amine
CID 130057896
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
4-nitro-5-pentylpyridin-3-amine
CID 67637376
1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171894304
5-nitro-4-pentylpyridin-2-amine
CID 67635869

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-5-nitropyridin-4-amine?
The IUPAC name of 3-(2-bromoethyl)-5-nitropyridin-4-amine (CID 91057411) is 3-(2-bromoethyl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-(2-bromoethyl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-(2-bromoethyl)-5-nitropyridin-4-amine is Nc1c(CCBr)cncc1[N+](=O)[O-].
What is the InChIKey of 3-(2-bromoethyl)-5-nitropyridin-4-amine?
The InChIKey is OMGQUZZODJUWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O2/c8-2-1-5-3-10-4-6(7(5)9)11(12)13/h3-4H,1-2H2,(H2,9,10).
What are the key properties of 3-(2-bromoethyl)-5-nitropyridin-4-amine?
3-(2-bromoethyl)-5-nitropyridin-4-amine has a molecular weight of 246.06 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-nitropyridin-4-amine is sourced from PubChem (CID 91057411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).