N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine

C10H14N4O2 — CID 106231526

IUPACN-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine
SMILESC#CC(CCC)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H14N4O2/c1-4-6-8(5-2)12-10-9(14(15)16)11-7-13(10)3/h2,7-8,12H,4,6H2,1,3H3
InChIKeyHCGYNZWEKPFADU-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.54
Rot. Bonds5

About N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine

N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine (PubChem CID 106231526) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine
PubChem CID106231526
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC NameN-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine
SMILESC#CC(CCC)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H14N4O2/c1-4-6-8(5-2)12-10-9(14(15)16)11-7-13(10)3/h2,7-8,12H,4,6H2,1,3H3
InChIKeyHCGYNZWEKPFADU-UHFFFAOYSA-N
XLogP1.54
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine (CID 106231526) is N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine is C#CC(CCC)Nc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is HCGYNZWEKPFADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-4-6-8(5-2)12-10-9(14(15)16)11-7-13(10)3/h2,7-8,12H,4,6H2,1,3H3.
What are the key properties of N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine?
N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 222.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 106231526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).