2-(2-chloropropanoylimino)propanoic acid

C6H8ClNO3 — CID 76850604

IUPAC2-(2-chloropropanoylimino)propanoic acid
SMILESC/C(=N\C(=O)C(C)Cl)C(=O)O
InChIInChI=1S/C6H8ClNO3/c1-3(7)5(9)8-4(2)6(10)11/h3H,1-2H3,(H,10,11)/b8-4+
InChIKeyKVHWXFQXUSTWOR-XBXARRHUSA-N
MW177.59 g/mol
LogP0.69
Rot. Bonds2

About 2-(2-chloropropanoylimino)propanoic acid

2-(2-chloropropanoylimino)propanoic acid (PubChem CID 76850604) has the molecular formula C6H8ClNO3 and a molecular weight of 177.59 g/mol. Its IUPAC name is 2-(2-chloropropanoylimino)propanoic acid.

Molecular Properties

Compound Name2-(2-chloropropanoylimino)propanoic acid
PubChem CID76850604
Molecular FormulaC6H8ClNO3
Molecular Weight177.59 g/mol
Exact Mass177.02
IUPAC Name2-(2-chloropropanoylimino)propanoic acid
SMILESC/C(=N\C(=O)C(C)Cl)C(=O)O
InChIInChI=1S/C6H8ClNO3/c1-3(7)5(9)8-4(2)6(10)11/h3H,1-2H3,(H,10,11)/b8-4+
InChIKeyKVHWXFQXUSTWOR-XBXARRHUSA-N
XLogP0.69
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

alumane;2-chloropropanoic acid
CID 173230355
2-(2-methylpropylimino)propanoic acid
CID 45086648
2,3-dichlorobutanoic acid
CID 534513
2-(2-nitrosopropylimino)propanoic acid
CID 123808557
bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)
CID 159251456
acetic acid;benzene;chloroform
CID 161093060
2-chloropropanoyl iodide
CID 19748093
3-chloro-2-iodobutanoic acid
CID 131861443
2-cyanoiminopropanoic acid
CID 57106070
3-chloro-2-sulfanylbutanoic acid
CID 91193887
1,1-dichloropropan-2-one
CID 10567
2-chloropropane;methyl acetate
CID 157293612

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropropanoylimino)propanoic acid?
The IUPAC name of 2-(2-chloropropanoylimino)propanoic acid (CID 76850604) is 2-(2-chloropropanoylimino)propanoic acid.
What is the SMILES notation for 2-(2-chloropropanoylimino)propanoic acid?
The canonical SMILES for 2-(2-chloropropanoylimino)propanoic acid is C/C(=N\C(=O)C(C)Cl)C(=O)O.
What is the InChIKey of 2-(2-chloropropanoylimino)propanoic acid?
The InChIKey is KVHWXFQXUSTWOR-XBXARRHUSA-N. The full InChI is InChI=1S/C6H8ClNO3/c1-3(7)5(9)8-4(2)6(10)11/h3H,1-2H3,(H,10,11)/b8-4+.
What are the key properties of 2-(2-chloropropanoylimino)propanoic acid?
2-(2-chloropropanoylimino)propanoic acid has a molecular weight of 177.59 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropanoylimino)propanoic acid is sourced from PubChem (CID 76850604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).