methyl 2-chloro-4-deuteriobenzoate

C8H7ClO2 — CID 175401511

IUPACmethyl 2-chloro-4-deuteriobenzoate
SMILES[2H]c1ccc(C(=O)OC)c(Cl)c1
InChIInChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3/i3D
InChIKeyJAVRNIFMYIJXIE-WFVSFCRTSA-N
MW171.60 g/mol
LogP2.13
Rot. Bonds1

About methyl 2-chloro-4-deuteriobenzoate

methyl 2-chloro-4-deuteriobenzoate (PubChem CID 175401511) has the molecular formula C8H7ClO2 and a molecular weight of 171.60 g/mol. Its IUPAC name is methyl 2-chloro-4-deuteriobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-deuteriobenzoate
PubChem CID175401511
Molecular FormulaC8H7ClO2
Molecular Weight171.60 g/mol
Exact Mass171.02
IUPAC Namemethyl 2-chloro-4-deuteriobenzoate
SMILES[2H]c1ccc(C(=O)OC)c(Cl)c1
InChIInChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3/i3D
InChIKeyJAVRNIFMYIJXIE-WFVSFCRTSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.60
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-deuteriobenzoate?
The IUPAC name of methyl 2-chloro-4-deuteriobenzoate (CID 175401511) is methyl 2-chloro-4-deuteriobenzoate.
What is the SMILES notation for methyl 2-chloro-4-deuteriobenzoate?
The canonical SMILES for methyl 2-chloro-4-deuteriobenzoate is [2H]c1ccc(C(=O)OC)c(Cl)c1.
What is the InChIKey of methyl 2-chloro-4-deuteriobenzoate?
The InChIKey is JAVRNIFMYIJXIE-WFVSFCRTSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3/i3D.
What are the key properties of methyl 2-chloro-4-deuteriobenzoate?
methyl 2-chloro-4-deuteriobenzoate has a molecular weight of 171.60 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-deuteriobenzoate is sourced from PubChem (CID 175401511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).