azane;3-chloropropanoic acid

C3H8ClNO2 — CID 87695597

IUPACazane;3-chloropropanoic acid
SMILESN.O=C(O)CCCl
InChIInChI=1S/C3H5ClO2.H3N/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H3
InChIKeyHJBBBIYJAVLHNJ-UHFFFAOYSA-N
MW125.56 g/mol
LogP0.86
Rot. Bonds2

About azane;3-chloropropanoic acid

azane;3-chloropropanoic acid (PubChem CID 87695597) has the molecular formula C3H8ClNO2 and a molecular weight of 125.56 g/mol. Its IUPAC name is azane;3-chloropropanoic acid.

Molecular Properties

Compound Nameazane;3-chloropropanoic acid
PubChem CID87695597
Molecular FormulaC3H8ClNO2
Molecular Weight125.56 g/mol
Exact Mass125.02
IUPAC Nameazane;3-chloropropanoic acid
SMILESN.O=C(O)CCCl
InChIInChI=1S/C3H5ClO2.H3N/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H3
InChIKeyHJBBBIYJAVLHNJ-UHFFFAOYSA-N
XLogP0.86
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.56
LogP ≤ 50.86
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

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CID 173230746
benzene;3-chloropropanoic acid
CID 70473560
azane;butanedioic acid
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3-chloropropanoic acid;phenol
CID 174770989
4-chlorobutanoic acid chloride
CID 53421306
azane;butanedioic acid;dihydrate
CID 141112137
butanoic acid;copper
CID 57425269
azane;butanoic acid
CID 175057491
azane;butanoic acid
CID 173280540
7-chloroheptanoic acid
CID 13188
sodium;4-chlorobutanoic acid;hydride
CID 174361289
azane;butanedioic acid;methanol
CID 131741728

Frequently Asked Questions

What is the IUPAC name of azane;3-chloropropanoic acid?
The IUPAC name of azane;3-chloropropanoic acid (CID 87695597) is azane;3-chloropropanoic acid.
What is the SMILES notation for azane;3-chloropropanoic acid?
The canonical SMILES for azane;3-chloropropanoic acid is N.O=C(O)CCCl.
What is the InChIKey of azane;3-chloropropanoic acid?
The InChIKey is HJBBBIYJAVLHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO2.H3N/c4-2-1-3(5)6;/h1-2H2,(H,5,6);1H3.
What are the key properties of azane;3-chloropropanoic acid?
azane;3-chloropropanoic acid has a molecular weight of 125.56 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-chloropropanoic acid is sourced from PubChem (CID 87695597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).