1-bromo-4-nitrobutane-1,1-diol

C4H8BrNO4 — CID 87266539

IUPAC1-bromo-4-nitrobutane-1,1-diol
SMILESO=[N+]([O-])CCCC(O)(O)Br
InChIInChI=1S/C4H8BrNO4/c5-4(7,8)2-1-3-6(9)10/h7-8H,1-3H2
InChIKeyPGMLCWDMQURUFH-UHFFFAOYSA-N
MW214.01 g/mol
LogP0.08
Rot. Bonds4

About 1-bromo-4-nitrobutane-1,1-diol

1-bromo-4-nitrobutane-1,1-diol (PubChem CID 87266539) has the molecular formula C4H8BrNO4 and a molecular weight of 214.01 g/mol. Its IUPAC name is 1-bromo-4-nitrobutane-1,1-diol.

Molecular Properties

Compound Name1-bromo-4-nitrobutane-1,1-diol
PubChem CID87266539
Molecular FormulaC4H8BrNO4
Molecular Weight214.01 g/mol
Exact Mass212.96
IUPAC Name1-bromo-4-nitrobutane-1,1-diol
SMILESO=[N+]([O-])CCCC(O)(O)Br
InChIInChI=1S/C4H8BrNO4/c5-4(7,8)2-1-3-6(9)10/h7-8H,1-3H2
InChIKeyPGMLCWDMQURUFH-UHFFFAOYSA-N
XLogP0.08
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.01
LogP ≤ 50.08
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-4-nitrobutane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,13-dinitrotridecane
CID 19902714
1,9-dinitrononan-5-one
CID 57313336
1-nitropentane;uranium
CID 163660530
1,5-dinitropentan-3-one
CID 150801945
3-nitropropylcyclopropane
CID 147361144
1,1,1-trichloro-3-nitropropane
CID 22061819
14-nitrotetradecanoic acid
CID 21425099
1-bromo-4-methyl-4-nitropentane
CID 129186083
1-iodo-6-nitrohexane
CID 86202424
1-nitrotriacontane
CID 154217337
5-nitropentan-1-amine
CID 18987841
CID 175902819
CID 175902819

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobutane-1,1-diol?
The IUPAC name of 1-bromo-4-nitrobutane-1,1-diol (CID 87266539) is 1-bromo-4-nitrobutane-1,1-diol.
What is the SMILES notation for 1-bromo-4-nitrobutane-1,1-diol?
The canonical SMILES for 1-bromo-4-nitrobutane-1,1-diol is O=[N+]([O-])CCCC(O)(O)Br.
What is the InChIKey of 1-bromo-4-nitrobutane-1,1-diol?
The InChIKey is PGMLCWDMQURUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO4/c5-4(7,8)2-1-3-6(9)10/h7-8H,1-3H2.
What are the key properties of 1-bromo-4-nitrobutane-1,1-diol?
1-bromo-4-nitrobutane-1,1-diol has a molecular weight of 214.01 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobutane-1,1-diol is sourced from PubChem (CID 87266539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).