1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid

C8H9ClO6 — CID 139621478

IUPAC1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)OC)CC1(Cl)C(=O)O
InChIInChI=1S/C8H9ClO6/c1-14-5(12)7(6(13)15-2)3-8(7,9)4(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyHMPBYWJOOFWSSQ-UHFFFAOYSA-N
MW236.61 g/mol
LogP-0.22
Rot. Bonds3

About 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid

1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid (PubChem CID 139621478) has the molecular formula C8H9ClO6 and a molecular weight of 236.61 g/mol. Its IUPAC name is 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
PubChem CID139621478
Molecular FormulaC8H9ClO6
Molecular Weight236.61 g/mol
Exact Mass236.01
IUPAC Name1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)OC)CC1(Cl)C(=O)O
InChIInChI=1S/C8H9ClO6/c1-14-5(12)7(6(13)15-2)3-8(7,9)4(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyHMPBYWJOOFWSSQ-UHFFFAOYSA-N
XLogP-0.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.61
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
CID 15579837
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid
CID 164907247
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid
CID 130618268
2,3-dichloro-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134123583
methyl acetate;ruthenium
CID 160799101
cyclopentane-1,1,2,2,4,4-hexacarboxylic acid
CID 101297823

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid (CID 139621478) is 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid is COC(=O)C1(C(=O)OC)CC1(Cl)C(=O)O.
What is the InChIKey of 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is HMPBYWJOOFWSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO6/c1-14-5(12)7(6(13)15-2)3-8(7,9)4(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid?
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 236.61 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139621478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).