2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol

C7H12N4O4 — CID 65314028

IUPAC2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
SMILESCn1cnc([N+](=O)[O-])c1NC(CO)CO
InChIInChI=1S/C7H12N4O4/c1-10-4-8-6(11(14)15)7(10)9-5(2-12)3-13/h4-5,9,12-13H,2-3H2,1H3
InChIKeyTYCPHZMMJPGDHC-UHFFFAOYSA-N
MW216.20 g/mol
LogP-0.91
Rot. Bonds5

About 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol

2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol (PubChem CID 65314028) has the molecular formula C7H12N4O4 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
PubChem CID65314028
Molecular FormulaC7H12N4O4
Molecular Weight216.20 g/mol
Exact Mass216.09
IUPAC Name2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
SMILESCn1cnc([N+](=O)[O-])c1NC(CO)CO
InChIInChI=1S/C7H12N4O4/c1-10-4-8-6(11(14)15)7(10)9-5(2-12)3-13/h4-5,9,12-13H,2-3H2,1H3
InChIKeyTYCPHZMMJPGDHC-UHFFFAOYSA-N
XLogP-0.91
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
3-methyl-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
[1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclopropyl]methanol
CID 115761318
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine
CID 106231526
N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
CID 65048443
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
CID 82844902

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol (CID 65314028) is 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol is Cn1cnc([N+](=O)[O-])c1NC(CO)CO.
What is the InChIKey of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol?
The InChIKey is TYCPHZMMJPGDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4/c1-10-4-8-6(11(14)15)7(10)9-5(2-12)3-13/h4-5,9,12-13H,2-3H2,1H3.
What are the key properties of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol?
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol has a molecular weight of 216.20 g/mol, XLogP of -0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol is sourced from PubChem (CID 65314028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).