N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine

C8H10N4O2 — CID 115903968

IUPACN-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
SMILESCC#CCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H10N4O2/c1-3-4-5-9-7-8(12(13)14)10-6-11(7)2/h6,9H,5H2,1-2H3
InChIKeyKLOOUFXCHVWAAO-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.76
Rot. Bonds3

About N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine

N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine (PubChem CID 115903968) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
PubChem CID115903968
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC NameN-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
SMILESCC#CCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H10N4O2/c1-3-4-5-9-7-8(12(13)14)10-6-11(7)2/h6,9H,5H2,1-2H3
InChIKeyKLOOUFXCHVWAAO-UHFFFAOYSA-N
XLogP0.76
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.76
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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Related Compounds

2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-[(1-ethylcyclopropyl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 103736751
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 32878153
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine (CID 115903968) is N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine is CC#CCNc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is KLOOUFXCHVWAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-3-4-5-9-7-8(12(13)14)10-6-11(7)2/h6,9H,5H2,1-2H3.
What are the key properties of N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine?
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 194.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 115903968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).