2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid

C6H7ClO3 — CID 152701472

IUPAC2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid
SMILESCC1(C(=O)C(=O)O)CC1Cl
InChIInChI=1S/C6H7ClO3/c1-6(2-3(6)7)4(8)5(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyZRRCSHWBYKSYQU-UHFFFAOYSA-N
MW162.57 g/mol
LogP0.66
Rot. Bonds2

About 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid

2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid (PubChem CID 152701472) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid
PubChem CID152701472
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Name2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid
SMILESCC1(C(=O)C(=O)O)CC1Cl
InChIInChI=1S/C6H7ClO3/c1-6(2-3(6)7)4(8)5(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyZRRCSHWBYKSYQU-UHFFFAOYSA-N
XLogP0.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 50.66
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

(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
(1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid
CID 12734798
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
2-oxo-2-(1,2,2-trimethylcyclopent-3-en-1-yl)acetic acid
CID 55277575
carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513
cis-(1R,2S)-1-methylcyclopropane-1,2-dicarbonyl chloride
CID 131845501
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
carbonochloridic acid;2-(1-chloroethenyl)-1,1-dimethylcyclopropane
CID 88740342
1,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 155059571

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid (CID 152701472) is 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid is CC1(C(=O)C(=O)O)CC1Cl.
What is the InChIKey of 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid?
The InChIKey is ZRRCSHWBYKSYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-6(2-3(6)7)4(8)5(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid?
2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid has a molecular weight of 162.57 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid is sourced from PubChem (CID 152701472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).