3-bromo-3-nitropentane-1,1-diol

C5H10BrNO4 — CID 139650775

IUPAC3-bromo-3-nitropentane-1,1-diol
SMILESCCC(Br)(CC(O)O)[N+](=O)[O-]
InChIInChI=1S/C5H10BrNO4/c1-2-5(6,7(10)11)3-4(8)9/h4,8-9H,2-3H2,1H3
InChIKeyYETRDYFYHIWJEF-UHFFFAOYSA-N
MW228.04 g/mol
LogP0.47
Rot. Bonds4

About 3-bromo-3-nitropentane-1,1-diol

3-bromo-3-nitropentane-1,1-diol (PubChem CID 139650775) has the molecular formula C5H10BrNO4 and a molecular weight of 228.04 g/mol. Its IUPAC name is 3-bromo-3-nitropentane-1,1-diol.

Molecular Properties

Compound Name3-bromo-3-nitropentane-1,1-diol
PubChem CID139650775
Molecular FormulaC5H10BrNO4
Molecular Weight228.04 g/mol
Exact Mass226.98
IUPAC Name3-bromo-3-nitropentane-1,1-diol
SMILESCCC(Br)(CC(O)O)[N+](=O)[O-]
InChIInChI=1S/C5H10BrNO4/c1-2-5(6,7(10)11)3-4(8)9/h4,8-9H,2-3H2,1H3
InChIKeyYETRDYFYHIWJEF-UHFFFAOYSA-N
XLogP0.47
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 3-bromo-3-nitropentane-1,1-diol?
The IUPAC name of 3-bromo-3-nitropentane-1,1-diol (CID 139650775) is 3-bromo-3-nitropentane-1,1-diol.
What is the SMILES notation for 3-bromo-3-nitropentane-1,1-diol?
The canonical SMILES for 3-bromo-3-nitropentane-1,1-diol is CCC(Br)(CC(O)O)[N+](=O)[O-].
What is the InChIKey of 3-bromo-3-nitropentane-1,1-diol?
The InChIKey is YETRDYFYHIWJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO4/c1-2-5(6,7(10)11)3-4(8)9/h4,8-9H,2-3H2,1H3.
What are the key properties of 3-bromo-3-nitropentane-1,1-diol?
3-bromo-3-nitropentane-1,1-diol has a molecular weight of 228.04 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-nitropentane-1,1-diol is sourced from PubChem (CID 139650775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).