1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol

C7H11N3O4 — CID 26105

IUPAC1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESCOCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3
InChIKeyOBBCSXFCDPPXOL-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.20
Rot. Bonds5

About 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol

1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol (PubChem CID 26105) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol
PubChem CID26105
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESCOCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3
InChIKeyOBBCSXFCDPPXOL-UHFFFAOYSA-N
XLogP-0.20
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
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-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol (CID 26105) is 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol is COCC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is OBBCSXFCDPPXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol?
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 201.18 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 26105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).