3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine

C12H14BrN3O2 — CID 104576433

IUPAC3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
SMILESC#CCC(CC)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C12H14BrN3O2/c1-4-6-9(5-2)15-12-11(13)8(3)10(7-14-12)16(17)18/h1,7,9H,5-6H2,2-3H3,(H,14,15)
InChIKeyYQJCZMUCXNSUIJ-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.27
Rot. Bonds5

About 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine

3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine (PubChem CID 104576433) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
PubChem CID104576433
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
SMILESC#CCC(CC)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C12H14BrN3O2/c1-4-6-9(5-2)15-12-11(13)8(3)10(7-14-12)16(17)18/h1,7,9H,5-6H2,2-3H3,(H,14,15)
InChIKeyYQJCZMUCXNSUIJ-UHFFFAOYSA-N
XLogP3.27
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113428647
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 104507901
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 115657892
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine (CID 104576433) is 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine is C#CCC(CC)Nc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine?
The InChIKey is YQJCZMUCXNSUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-4-6-9(5-2)15-12-11(13)8(3)10(7-14-12)16(17)18/h1,7,9H,5-6H2,2-3H3,(H,14,15).
What are the key properties of 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine has a molecular weight of 312.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104576433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).