2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine

C14H16N4O2 — CID 141154142

IUPAC2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine
SMILESCCCCCC#Cc1nc2ccc([N+](=O)[O-])cn2c1N
InChIInChI=1S/C14H16N4O2/c1-2-3-4-5-6-7-12-14(15)17-10-11(18(19)20)8-9-13(17)16-12/h8-10H,2-5,15H2,1H3
InChIKeyJMTOLNWSYFUMLP-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.76
Rot. Bonds4

About 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine

2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine (PubChem CID 141154142) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine.

Molecular Properties

Compound Name2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine
PubChem CID141154142
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine
SMILESCCCCCC#Cc1nc2ccc([N+](=O)[O-])cn2c1N
InChIInChI=1S/C14H16N4O2/c1-2-3-4-5-6-7-12-14(15)17-10-11(18(19)20)8-9-13(17)16-12/h8-10H,2-5,15H2,1H3
InChIKeyJMTOLNWSYFUMLP-UHFFFAOYSA-N
XLogP2.76
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(3-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-2-yl)amino]-N-hydroxyacetamide
CID 141241082
2-hex-1-ynyl-4-nitroaniline
CID 86100678
8-bromo-2-hept-1-ynyl-6-methylimidazo[1,2-a]pyridin-3-amine
CID 141154153
3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one
CID 20568861
2-methyl-6-nitroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 12872601
N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
CID 56641734
2-[6-nitro-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]ethanamine
CID 28912800
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
8-nitropyrido[2,1-b]quinazolin-11-one
CID 71329099
N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
CID 144651559
N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
CID 118054894
6-(4-nitrophenyl)hex-5-ynylazanium chloride
CID 121013113

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine?
The IUPAC name of 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine (CID 141154142) is 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine.
What is the SMILES notation for 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine?
The canonical SMILES for 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine is CCCCCC#Cc1nc2ccc([N+](=O)[O-])cn2c1N.
What is the InChIKey of 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine?
The InChIKey is JMTOLNWSYFUMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-3-4-5-6-7-12-14(15)17-10-11(18(19)20)8-9-13(17)16-12/h8-10H,2-5,15H2,1H3.
What are the key properties of 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine?
2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine has a molecular weight of 272.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 141154142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).