3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine

C10H10BrN3O2 — CID 104508007

IUPAC3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
SMILESC#CCCNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C10H10BrN3O2/c1-3-4-5-12-10-9(11)7(2)8(6-13-10)14(15)16/h1,6H,4-5H2,2H3,(H,12,13)
InChIKeyCAYRFOHLZIOEGX-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.50
Rot. Bonds4

About 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine

3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine (PubChem CID 104508007) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
PubChem CID104508007
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
SMILESC#CCCNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C10H10BrN3O2/c1-3-4-5-12-10-9(11)7(2)8(6-13-10)14(15)16/h1,6H,4-5H2,2H3,(H,12,13)
InChIKeyCAYRFOHLZIOEGX-UHFFFAOYSA-N
XLogP2.50
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine 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

6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 104576353
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 104508079
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492
3-bromo-4-methyl-5-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 104507865
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine (CID 104508007) is 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine is C#CCCNc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine?
The InChIKey is CAYRFOHLZIOEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-3-4-5-12-10-9(11)7(2)8(6-13-10)14(15)16/h1,6H,4-5H2,2H3,(H,12,13).
What are the key properties of 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine has a molecular weight of 284.11 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104508007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).