2-[4-(chloromethyl)phenyl]-2-oxoacetic acid

C9H7ClO3 — CID 3082706

IUPAC2-[4-(chloromethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(CCl)cc1
InChIInChI=1S/C9H7ClO3/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyPTGQUDJBQDECBL-UHFFFAOYSA-N
MW198.60 g/mol
LogP1.69
Rot. Bonds3

About 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid

2-[4-(chloromethyl)phenyl]-2-oxoacetic acid (PubChem CID 3082706) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenyl]-2-oxoacetic acid
PubChem CID3082706
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name2-[4-(chloromethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(CCl)cc1
InChIInChI=1S/C9H7ClO3/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyPTGQUDJBQDECBL-UHFFFAOYSA-N
XLogP1.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 70258691
CID 70258691
[4-[4-(chloromethyl)benzoyl]phenyl]-[4-(chloromethyl)phenyl]methanone
CID 71442703
4-(chloromethyl)benzenecarbothioic S-acid
CID 23063088
2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid
CID 117328229
[4-(chloromethyl)phenyl]-(4-fluorophenyl)methanone
CID 18779900
[4-(chloromethyl)phenyl]-(4-methylphenyl)methanone
CID 22000974
phenyl 4-(chloromethyl)benzoate
CID 592795
1-(1-chloroethenyl)-4-(chloromethyl)benzene
CID 58564593
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
CID 61251560
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
1-(chloromethyl)-4-(1-phenylethenyl)benzene
CID 68708989

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid (CID 3082706) is 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(CCl)cc1.
What is the InChIKey of 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid?
The InChIKey is PTGQUDJBQDECBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid?
2-[4-(chloromethyl)phenyl]-2-oxoacetic acid has a molecular weight of 198.60 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 3082706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).