1-bromo-3-chloro-3-nitrobutane

C4H7BrClNO2 — CID 12512624

IUPAC1-bromo-3-chloro-3-nitrobutane
SMILESCC(Cl)(CCBr)[N+](=O)[O-]
InChIInChI=1S/C4H7BrClNO2/c1-4(6,2-3-5)7(8)9/h2-3H2,1H3
InChIKeyTXTFXUSZFQRJOU-UHFFFAOYSA-N
MW216.46 g/mol
LogP2.00
Rot. Bonds3

About 1-bromo-3-chloro-3-nitrobutane

1-bromo-3-chloro-3-nitrobutane (PubChem CID 12512624) has the molecular formula C4H7BrClNO2 and a molecular weight of 216.46 g/mol. Its IUPAC name is 1-bromo-3-chloro-3-nitrobutane.

Molecular Properties

Compound Name1-bromo-3-chloro-3-nitrobutane
PubChem CID12512624
Molecular FormulaC4H7BrClNO2
Molecular Weight216.46 g/mol
Exact Mass214.93
IUPAC Name1-bromo-3-chloro-3-nitrobutane
SMILESCC(Cl)(CCBr)[N+](=O)[O-]
InChIInChI=1S/C4H7BrClNO2/c1-4(6,2-3-5)7(8)9/h2-3H2,1H3
InChIKeyTXTFXUSZFQRJOU-UHFFFAOYSA-N
XLogP2.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Related Compounds

1-bromo-4-methyl-4-nitropentane
CID 129186083
3,3,3-trinitropropan-1-amine
CID 23423628
1,1,1,3-tetrachloro-3-nitrobutan-2-ol
CID 119095722
1,5-dibromo-3,3-dimethylpentane
CID 12842710
sulfane;trichloro(nitro)methane
CID 158062482
1,5-dibromo-3-(2-bromoethyl)-3-methylpentane
CID 13088376
2,2-dimethylpropane trinitrate
CID 18674756
2-chloro-2-fluoro-1-nitropropane
CID 12921665
3-methyl-3-nitropentane-1,5-diamine;dihydrochloride
CID 131872100
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
5-bromo-5-nitrohex-1-ene
CID 15049513
1,1,1-trichloro-3-nitropropane
CID 22061819

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-3-nitrobutane?
The IUPAC name of 1-bromo-3-chloro-3-nitrobutane (CID 12512624) is 1-bromo-3-chloro-3-nitrobutane.
What is the SMILES notation for 1-bromo-3-chloro-3-nitrobutane?
The canonical SMILES for 1-bromo-3-chloro-3-nitrobutane is CC(Cl)(CCBr)[N+](=O)[O-].
What is the InChIKey of 1-bromo-3-chloro-3-nitrobutane?
The InChIKey is TXTFXUSZFQRJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrClNO2/c1-4(6,2-3-5)7(8)9/h2-3H2,1H3.
What are the key properties of 1-bromo-3-chloro-3-nitrobutane?
1-bromo-3-chloro-3-nitrobutane has a molecular weight of 216.46 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-3-nitrobutane is sourced from PubChem (CID 12512624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).