2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol

C7H11N3O4 — CID 3048968

IUPAC2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol
SMILESCn1c(C(C)(O)CO)cnc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O4/c1-7(12,4-11)5-3-8-6(9(5)2)10(13)14/h3,11-12H,4H2,1-2H3
InChIKeyVOPHBLDEDGYMME-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.47
Rot. Bonds3

About 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol

2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol (PubChem CID 3048968) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol.

Molecular Properties

Compound Name2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol
PubChem CID3048968
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol
SMILESCn1c(C(C)(O)CO)cnc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O4/c1-7(12,4-11)5-3-8-6(9(5)2)10(13)14/h3,11-12H,4H2,1-2H3
InChIKeyVOPHBLDEDGYMME-UHFFFAOYSA-N
XLogP-0.47
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.47
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 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol?
The IUPAC name of 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol (CID 3048968) is 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol.
What is the SMILES notation for 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol?
The canonical SMILES for 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol is Cn1c(C(C)(O)CO)cnc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol?
The InChIKey is VOPHBLDEDGYMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-7(12,4-11)5-3-8-6(9(5)2)10(13)14/h3,11-12H,4H2,1-2H3.
What are the key properties of 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol?
2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol has a molecular weight of 201.18 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol is sourced from PubChem (CID 3048968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).