azane;2-bromobutanoic acid;hydrochloride

C4H11BrClNO2 — CID 174726055

IUPACazane;2-bromobutanoic acid;hydrochloride
SMILESCCC(Br)C(=O)O.Cl.N
InChIInChI=1S/C4H7BrO2.ClH.H3N/c1-2-3(5)4(6)7;;/h3H,2H2,1H3,(H,6,7);1H;1H3
InChIKeyOMDPZFYKQRGXTN-UHFFFAOYSA-N
MW220.49 g/mol
LogP1.83
Rot. Bonds2

About azane;2-bromobutanoic acid;hydrochloride

azane;2-bromobutanoic acid;hydrochloride (PubChem CID 174726055) has the molecular formula C4H11BrClNO2 and a molecular weight of 220.49 g/mol. Its IUPAC name is azane;2-bromobutanoic acid;hydrochloride.

Molecular Properties

Compound Nameazane;2-bromobutanoic acid;hydrochloride
PubChem CID174726055
Molecular FormulaC4H11BrClNO2
Molecular Weight220.49 g/mol
Exact Mass218.97
IUPAC Nameazane;2-bromobutanoic acid;hydrochloride
SMILESCCC(Br)C(=O)O.Cl.N
InChIInChI=1S/C4H7BrO2.ClH.H3N/c1-2-3(5)4(6)7;;/h3H,2H2,1H3,(H,6,7);1H;1H3
InChIKeyOMDPZFYKQRGXTN-UHFFFAOYSA-N
XLogP1.83
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromobutanoic acid;hydrochloride
CID 87779370
2-bromoacetic acid;2-bromobutanoic acid
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(2S)-2-bromobutanamide
CID 51414846
4-bromohexan-3-one
CID 119097290
2-bromo-4-oxohexanoic acid
CID 150980972
2-bromo-N-methylbutanamide;hydrochloride
CID 154809614
(2S)-2-bromo-3-fluoropropanoic acid
CID 38988783
2-bromohexanoic acid;ethane
CID 88646283
2-bromo-1-trimethylsilylbutan-1-one
CID 14532931
(2R)-2-bromoundecanoic acid
CID 98062248
2-bromopentatriacontanoic acid
CID 141388302
(3R)-3-bromoheptan-4-one
CID 86325268

Frequently Asked Questions

What is the IUPAC name of azane;2-bromobutanoic acid;hydrochloride?
The IUPAC name of azane;2-bromobutanoic acid;hydrochloride (CID 174726055) is azane;2-bromobutanoic acid;hydrochloride.
What is the SMILES notation for azane;2-bromobutanoic acid;hydrochloride?
The canonical SMILES for azane;2-bromobutanoic acid;hydrochloride is CCC(Br)C(=O)O.Cl.N.
What is the InChIKey of azane;2-bromobutanoic acid;hydrochloride?
The InChIKey is OMDPZFYKQRGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2.ClH.H3N/c1-2-3(5)4(6)7;;/h3H,2H2,1H3,(H,6,7);1H;1H3.
What are the key properties of azane;2-bromobutanoic acid;hydrochloride?
azane;2-bromobutanoic acid;hydrochloride has a molecular weight of 220.49 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-bromobutanoic acid;hydrochloride is sourced from PubChem (CID 174726055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).