1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol

C6H7Br2N3O3 — CID 134862838

IUPAC1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol
SMILESCC(O)Cn1c(Br)nc([N+](=O)[O-])c1Br
InChIInChI=1S/C6H7Br2N3O3/c1-3(12)2-10-4(7)5(11(13)14)9-6(10)8/h3,12H,2H2,1H3
InChIKeyCPZXBIGCGRCXGW-UHFFFAOYSA-N
MW328.95 g/mol
LogP1.70
Rot. Bonds3

About 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol

1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol (PubChem CID 134862838) has the molecular formula C6H7Br2N3O3 and a molecular weight of 328.95 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol
PubChem CID134862838
Molecular FormulaC6H7Br2N3O3
Molecular Weight328.95 g/mol
Exact Mass326.89
IUPAC Name1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol
SMILESCC(O)Cn1c(Br)nc([N+](=O)[O-])c1Br
InChIInChI=1S/C6H7Br2N3O3/c1-3(12)2-10-4(7)5(11(13)14)9-6(10)8/h3,12H,2H2,1H3
InChIKeyCPZXBIGCGRCXGW-UHFFFAOYSA-N
XLogP1.70
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.95
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol (CID 134862838) is 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol is CC(O)Cn1c(Br)nc([N+](=O)[O-])c1Br.
What is the InChIKey of 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is CPZXBIGCGRCXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br2N3O3/c1-3(12)2-10-4(7)5(11(13)14)9-6(10)8/h3,12H,2H2,1H3.
What are the key properties of 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol?
1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 328.95 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 134862838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).