1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol

C7H12N4O3 — CID 130671451

IUPAC1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol
SMILESCC(O)CNc1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C7H12N4O3/c1-5(12)3-8-7-9-4-6(10(7)2)11(13)14/h4-5,12H,3H2,1-2H3,(H,8,9)
InChIKeyBKQUWXXGYYRGAC-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.12
Rot. Bonds4

About 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol

1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol (PubChem CID 130671451) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol
PubChem CID130671451
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC Name1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol
SMILESCC(O)CNc1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C7H12N4O3/c1-5(12)3-8-7-9-4-6(10(7)2)11(13)14/h4-5,12H,3H2,1-2H3,(H,8,9)
InChIKeyBKQUWXXGYYRGAC-UHFFFAOYSA-N
XLogP0.12
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol (CID 130671451) is 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol is CC(O)CNc1ncc([N+](=O)[O-])n1C.
What is the InChIKey of 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol?
The InChIKey is BKQUWXXGYYRGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3/c1-5(12)3-8-7-9-4-6(10(7)2)11(13)14/h4-5,12H,3H2,1-2H3,(H,8,9).
What are the key properties of 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol?
1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol has a molecular weight of 200.20 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol is sourced from PubChem (CID 130671451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).