(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid

C6H7ClO4 — CID 131185774

IUPAC(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O
InChIInChI=1S/C6H7ClO4/c1-2-3(4(8)9)6(2,7)5(10)11/h2-3H,1H3,(H,8,9)(H,10,11)/t2-,3-,6+/m0/s1
InChIKeyRBZSPMZKNOMHHM-SFCRRXBPSA-N
MW178.57 g/mol
LogP0.40
Rot. Bonds2

About (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid

(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid (PubChem CID 131185774) has the molecular formula C6H7ClO4 and a molecular weight of 178.57 g/mol. Its IUPAC name is (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
PubChem CID131185774
Molecular FormulaC6H7ClO4
Molecular Weight178.57 g/mol
Exact Mass178.00
IUPAC Name(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O
InChIInChI=1S/C6H7ClO4/c1-2-3(4(8)9)6(2,7)5(10)11/h2-3H,1H3,(H,8,9)(H,10,11)/t2-,3-,6+/m0/s1
InChIKeyRBZSPMZKNOMHHM-SFCRRXBPSA-N
XLogP0.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid (CID 131185774) is (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid is C[C@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O.
What is the InChIKey of (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid?
The InChIKey is RBZSPMZKNOMHHM-SFCRRXBPSA-N. The full InChI is InChI=1S/C6H7ClO4/c1-2-3(4(8)9)6(2,7)5(10)11/h2-3H,1H3,(H,8,9)(H,10,11)/t2-,3-,6+/m0/s1.
What are the key properties of (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid?
(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid has a molecular weight of 178.57 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 131185774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).