3-(2-carbonochloridoylphenyl)propanoic acid

C10H9ClO3 — CID 45081979

IUPAC3-(2-carbonochloridoylphenyl)propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)Cl
InChIInChI=1S/C10H9ClO3/c11-10(14)8-4-2-1-3-7(8)5-6-9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKeyFXBRRVKDAPTECY-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.08
Rot. Bonds4

About 3-(2-carbonochloridoylphenyl)propanoic acid

3-(2-carbonochloridoylphenyl)propanoic acid (PubChem CID 45081979) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 3-(2-carbonochloridoylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-carbonochloridoylphenyl)propanoic acid
PubChem CID45081979
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name3-(2-carbonochloridoylphenyl)propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)Cl
InChIInChI=1S/C10H9ClO3/c11-10(14)8-4-2-1-3-7(8)5-6-9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKeyFXBRRVKDAPTECY-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)benzoyl chloride
CID 82503183
2-(iodomethyl)benzoyl chloride
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3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
2-(fluoromethyl)benzoyl chloride;dihydrochloride
CID 141117669
3-(2-fluorophenyl)propanoic acid
CID 2063866
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
2-(methylsulfonylmethyl)benzoyl chloride
CID 154112793
(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbonochloridoylphenyl)propanoic acid?
The IUPAC name of 3-(2-carbonochloridoylphenyl)propanoic acid (CID 45081979) is 3-(2-carbonochloridoylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-carbonochloridoylphenyl)propanoic acid?
The canonical SMILES for 3-(2-carbonochloridoylphenyl)propanoic acid is O=C(O)CCc1ccccc1C(=O)Cl.
What is the InChIKey of 3-(2-carbonochloridoylphenyl)propanoic acid?
The InChIKey is FXBRRVKDAPTECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-10(14)8-4-2-1-3-7(8)5-6-9(12)13/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-(2-carbonochloridoylphenyl)propanoic acid?
3-(2-carbonochloridoylphenyl)propanoic acid has a molecular weight of 212.63 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbonochloridoylphenyl)propanoic acid is sourced from PubChem (CID 45081979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).