(2-methylcyclopropyl)methyl 3-chlorobenzoate

C12H13ClO2 — CID 86890031

IUPAC(2-methylcyclopropyl)methyl 3-chlorobenzoate
SMILESCC1CC1COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-8-5-10(8)7-15-12(14)9-3-2-4-11(13)6-9/h2-4,6,8,10H,5,7H2,1H3
InChIKeyMHHQDVARBYBIAM-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.15
Rot. Bonds3

About (2-methylcyclopropyl)methyl 3-chlorobenzoate

(2-methylcyclopropyl)methyl 3-chlorobenzoate (PubChem CID 86890031) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (2-methylcyclopropyl)methyl 3-chlorobenzoate.

Molecular Properties

Compound Name(2-methylcyclopropyl)methyl 3-chlorobenzoate
PubChem CID86890031
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(2-methylcyclopropyl)methyl 3-chlorobenzoate
SMILESCC1CC1COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-8-5-10(8)7-15-12(14)9-3-2-4-11(13)6-9/h2-4,6,8,10H,5,7H2,1H3
InChIKeyMHHQDVARBYBIAM-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate
CID 86889974
3-(2,3-dimethylcyclopropyl)propyl 3-chlorobenzoate
CID 174674888
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
2-bromoethyl 3-chlorobenzoate
CID 21411127
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate
CID 174674855
octyl 3-chlorobenzoate
CID 527808
2-propoxyethyl 3-chlorobenzoate
CID 71145499
4-bromobutyl 3-chlorobenzoate
CID 12029497
[(5R)-5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 171528670
[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 156804245

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclopropyl)methyl 3-chlorobenzoate?
The IUPAC name of (2-methylcyclopropyl)methyl 3-chlorobenzoate (CID 86890031) is (2-methylcyclopropyl)methyl 3-chlorobenzoate.
What is the SMILES notation for (2-methylcyclopropyl)methyl 3-chlorobenzoate?
The canonical SMILES for (2-methylcyclopropyl)methyl 3-chlorobenzoate is CC1CC1COC(=O)c1cccc(Cl)c1.
What is the InChIKey of (2-methylcyclopropyl)methyl 3-chlorobenzoate?
The InChIKey is MHHQDVARBYBIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-8-5-10(8)7-15-12(14)9-3-2-4-11(13)6-9/h2-4,6,8,10H,5,7H2,1H3.
What are the key properties of (2-methylcyclopropyl)methyl 3-chlorobenzoate?
(2-methylcyclopropyl)methyl 3-chlorobenzoate has a molecular weight of 224.69 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclopropyl)methyl 3-chlorobenzoate is sourced from PubChem (CID 86890031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).