1-bromobutyl nitrate

C4H8BrNO3 — CID 87298697

IUPAC1-bromobutyl nitrate
SMILESCCCC(Br)O[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO3/c1-2-3-4(5)9-6(7)8/h4H,2-3H2,1H3
InChIKeyXQMDDXALRXIFOW-UHFFFAOYSA-N
MW198.02 g/mol
LogP1.72
Rot. Bonds4

About 1-bromobutyl nitrate

1-bromobutyl nitrate (PubChem CID 87298697) has the molecular formula C4H8BrNO3 and a molecular weight of 198.02 g/mol. Its IUPAC name is 1-bromobutyl nitrate.

Molecular Properties

Compound Name1-bromobutyl nitrate
PubChem CID87298697
Molecular FormulaC4H8BrNO3
Molecular Weight198.02 g/mol
Exact Mass196.97
IUPAC Name1-bromobutyl nitrate
SMILESCCCC(Br)O[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO3/c1-2-3-4(5)9-6(7)8/h4H,2-3H2,1H3
InChIKeyXQMDDXALRXIFOW-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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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Related Compounds

undecan-6-yl nitrate
CID 91750842
1-aminododecyl nitrate
CID 174374802
2-nitrooxyhexanoic acid
CID 13130235
1-iodooctyl nitrate
CID 87604424
1-aminooctadecyl nitrate
CID 174904114
1-chloropropyl nitrate
CID 18927537
5-methylheptan-2-yl nitrate
CID 139910400
4-hydroxybutan-2-yl nitrate
CID 122699892
5-nitrooctan-4-ol
CID 22274844
1-bromobutyl prop-2-enoate;N,N-dimethylmethanamine
CID 87224852
1-bromobutyl 2-methylprop-2-enoate
CID 87523903
nitro 2-(nitromethyl)butanoate
CID 91482682

Frequently Asked Questions

What is the IUPAC name of 1-bromobutyl nitrate?
The IUPAC name of 1-bromobutyl nitrate (CID 87298697) is 1-bromobutyl nitrate.
What is the SMILES notation for 1-bromobutyl nitrate?
The canonical SMILES for 1-bromobutyl nitrate is CCCC(Br)O[N+](=O)[O-].
What is the InChIKey of 1-bromobutyl nitrate?
The InChIKey is XQMDDXALRXIFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO3/c1-2-3-4(5)9-6(7)8/h4H,2-3H2,1H3.
What are the key properties of 1-bromobutyl nitrate?
1-bromobutyl nitrate has a molecular weight of 198.02 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutyl nitrate is sourced from PubChem (CID 87298697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).