(1,4-dibromo-3-methylbutan-2-yl) nitrate

C5H9Br2NO3 — CID 18714886

IUPAC(1,4-dibromo-3-methylbutan-2-yl) nitrate
SMILESCC(CBr)C(CBr)O[N+](=O)[O-]
InChIInChI=1S/C5H9Br2NO3/c1-4(2-6)5(3-7)11-8(9)10/h4-5H,2-3H2,1H3
InChIKeyCMAYCYDIIDMDGE-UHFFFAOYSA-N
MW290.94 g/mol
LogP1.99
Rot. Bonds5

About (1,4-dibromo-3-methylbutan-2-yl) nitrate

(1,4-dibromo-3-methylbutan-2-yl) nitrate (PubChem CID 18714886) has the molecular formula C5H9Br2NO3 and a molecular weight of 290.94 g/mol. Its IUPAC name is (1,4-dibromo-3-methylbutan-2-yl) nitrate.

Molecular Properties

Compound Name(1,4-dibromo-3-methylbutan-2-yl) nitrate
PubChem CID18714886
Molecular FormulaC5H9Br2NO3
Molecular Weight290.94 g/mol
Exact Mass288.89
IUPAC Name(1,4-dibromo-3-methylbutan-2-yl) nitrate
SMILESCC(CBr)C(CBr)O[N+](=O)[O-]
InChIInChI=1S/C5H9Br2NO3/c1-4(2-6)5(3-7)11-8(9)10/h4-5H,2-3H2,1H3
InChIKeyCMAYCYDIIDMDGE-UHFFFAOYSA-N
XLogP1.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.94
LogP ≤ 51.99
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'}

Analyze (1,4-dibromo-3-methylbutan-2-yl) nitrate 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

(3-bromo-2-methylpropyl) nitrate
CID 18714887
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
5-methyl-4-nitrooxyhexanoic acid
CID 87960888
4-hydroxybutan-2-yl nitrate
CID 122699892
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
5-methoxyhexan-2-yl nitrate
CID 20669423
1-bromobutyl nitrate
CID 87298697
1-trimethylsilylpropan-2-yl nitrate
CID 142640310
[(2R,3R,5R,6R)-1,2,4,5,6,7-hexanitrooxyheptan-3-yl] nitrate
CID 177459956
3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
CID 59614851
3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
CID 59549886

Frequently Asked Questions

What is the IUPAC name of (1,4-dibromo-3-methylbutan-2-yl) nitrate?
The IUPAC name of (1,4-dibromo-3-methylbutan-2-yl) nitrate (CID 18714886) is (1,4-dibromo-3-methylbutan-2-yl) nitrate.
What is the SMILES notation for (1,4-dibromo-3-methylbutan-2-yl) nitrate?
The canonical SMILES for (1,4-dibromo-3-methylbutan-2-yl) nitrate is CC(CBr)C(CBr)O[N+](=O)[O-].
What is the InChIKey of (1,4-dibromo-3-methylbutan-2-yl) nitrate?
The InChIKey is CMAYCYDIIDMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Br2NO3/c1-4(2-6)5(3-7)11-8(9)10/h4-5H,2-3H2,1H3.
What are the key properties of (1,4-dibromo-3-methylbutan-2-yl) nitrate?
(1,4-dibromo-3-methylbutan-2-yl) nitrate has a molecular weight of 290.94 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dibromo-3-methylbutan-2-yl) nitrate is sourced from PubChem (CID 18714886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).