1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid

C8H9ClO6 — CID 139621458

IUPAC1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)C1C(C(=O)OC)C1(Cl)C(=O)O
InChIInChI=1S/C8H9ClO6/c1-14-5(10)3-4(6(11)15-2)8(3,9)7(12)13/h3-4H,1-2H3,(H,12,13)
InChIKeyPHSRONIVTJISKG-UHFFFAOYSA-N
MW236.61 g/mol
LogP-0.36
Rot. Bonds3

About 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid

1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid (PubChem CID 139621458) has the molecular formula C8H9ClO6 and a molecular weight of 236.61 g/mol. Its IUPAC name is 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
PubChem CID139621458
Molecular FormulaC8H9ClO6
Molecular Weight236.61 g/mol
Exact Mass236.01
IUPAC Name1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)C1C(C(=O)OC)C1(Cl)C(=O)O
InChIInChI=1S/C8H9ClO6/c1-14-5(10)3-4(6(11)15-2)8(3,9)7(12)13/h3-4H,1-2H3,(H,12,13)
InChIKeyPHSRONIVTJISKG-UHFFFAOYSA-N
XLogP-0.36
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 ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid
CID 158703393
methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 12896709
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl 3-carbonochloridoyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 88742944
[(1R,2S,3S)-2-acetyloxy-3-methoxycarbonyl-2-methylcyclopropyl]-chloromercury
CID 15074977
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
(Z)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 139635749
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate
CID 125425914

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid (CID 139621458) is 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid is COC(=O)C1C(C(=O)OC)C1(Cl)C(=O)O.
What is the InChIKey of 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is PHSRONIVTJISKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO6/c1-14-5(10)3-4(6(11)15-2)8(3,9)7(12)13/h3-4H,1-2H3,(H,12,13).
What are the key properties of 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid?
1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 236.61 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139621458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).