(3-bromo-2-methylpropyl) nitrate

C4H8BrNO3 — CID 18714887

IUPAC(3-bromo-2-methylpropyl) nitrate
SMILESCC(CBr)CO[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO3/c1-4(2-5)3-9-6(7)8/h4H,2-3H2,1H3
InChIKeyMTQPQSNSBKPBBS-UHFFFAOYSA-N
MW198.02 g/mol
LogP1.23
Rot. Bonds4

About (3-bromo-2-methylpropyl) nitrate

(3-bromo-2-methylpropyl) nitrate (PubChem CID 18714887) has the molecular formula C4H8BrNO3 and a molecular weight of 198.02 g/mol. Its IUPAC name is (3-bromo-2-methylpropyl) nitrate.

Molecular Properties

Compound Name(3-bromo-2-methylpropyl) nitrate
PubChem CID18714887
Molecular FormulaC4H8BrNO3
Molecular Weight198.02 g/mol
Exact Mass196.97
IUPAC Name(3-bromo-2-methylpropyl) nitrate
SMILESCC(CBr)CO[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO3/c1-4(2-5)3-9-6(7)8/h4H,2-3H2,1H3
InChIKeyMTQPQSNSBKPBBS-UHFFFAOYSA-N
XLogP1.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.02
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-2-methylpropyl) nitrate?
The IUPAC name of (3-bromo-2-methylpropyl) nitrate (CID 18714887) is (3-bromo-2-methylpropyl) nitrate.
What is the SMILES notation for (3-bromo-2-methylpropyl) nitrate?
The canonical SMILES for (3-bromo-2-methylpropyl) nitrate is CC(CBr)CO[N+](=O)[O-].
What is the InChIKey of (3-bromo-2-methylpropyl) nitrate?
The InChIKey is MTQPQSNSBKPBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO3/c1-4(2-5)3-9-6(7)8/h4H,2-3H2,1H3.
What are the key properties of (3-bromo-2-methylpropyl) nitrate?
(3-bromo-2-methylpropyl) nitrate has a molecular weight of 198.02 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylpropyl) nitrate is sourced from PubChem (CID 18714887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).