3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol

C9H12BrN3O3 — CID 79711129

IUPAC3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
SMILESCC(CCO)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H12BrN3O3/c1-6(2-3-14)12-9-8(10)4-7(5-11-9)13(15)16/h4-6,14H,2-3H2,1H3,(H,11,12)
InChIKeyUZXLCANIMZOUSJ-UHFFFAOYSA-N
MW290.12 g/mol
LogP1.94
Rot. Bonds5

About 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol

3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol (PubChem CID 79711129) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
PubChem CID79711129
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
SMILESCC(CCO)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H12BrN3O3/c1-6(2-3-14)12-9-8(10)4-7(5-11-9)13(15)16/h4-6,14H,2-3H2,1H3,(H,11,12)
InChIKeyUZXLCANIMZOUSJ-UHFFFAOYSA-N
XLogP1.94
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 51.94
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'}

Analyze 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80708503
3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 103730038
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 79534792
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 79535149

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol?
The IUPAC name of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol (CID 79711129) is 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol is CC(CCO)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol?
The InChIKey is UZXLCANIMZOUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-6(2-3-14)12-9-8(10)4-7(5-11-9)13(15)16/h4-6,14H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol?
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol has a molecular weight of 290.12 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 79711129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).