3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine

C9H14N4O2 — CID 103525339

IUPAC3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
SMILESCC(C)=CCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H14N4O2/c1-7(2)4-5-10-8-9(13(14)15)11-6-12(8)3/h4,6,10H,5H2,1-3H3
InChIKeyNGLGOGHJKSKABE-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.71
Rot. Bonds4

About 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine

3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine (PubChem CID 103525339) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
PubChem CID103525339
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
SMILESCC(C)=CCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H14N4O2/c1-7(2)4-5-10-8-9(13(14)15)11-6-12(8)3/h4,6,10H,5H2,1-3H3
InChIKeyNGLGOGHJKSKABE-UHFFFAOYSA-N
XLogP1.71
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 32878153
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
CID 47439641
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
N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine
CID 113338968
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
N-[(1-ethylcyclopropyl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 103736751
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine (CID 103525339) is 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine is CC(C)=CCNc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine?
The InChIKey is NGLGOGHJKSKABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-7(2)4-5-10-8-9(13(14)15)11-6-12(8)3/h4,6,10H,5H2,1-3H3.
What are the key properties of 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine?
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine has a molecular weight of 210.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 103525339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).