methyl 2-chloro-5-ethynylbenzoate

C10H7ClO2 — CID 86595910

IUPACmethyl 2-chloro-5-ethynylbenzoate
SMILESC#Cc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C10H7ClO2/c1-3-7-4-5-9(11)8(6-7)10(12)13-2/h1,4-6H,2H3
InChIKeyYKYZMSXSJYYCPV-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.11
Rot. Bonds1

About methyl 2-chloro-5-ethynylbenzoate

methyl 2-chloro-5-ethynylbenzoate (PubChem CID 86595910) has the molecular formula C10H7ClO2 and a molecular weight of 194.62 g/mol. Its IUPAC name is methyl 2-chloro-5-ethynylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-ethynylbenzoate
PubChem CID86595910
Molecular FormulaC10H7ClO2
Molecular Weight194.62 g/mol
Exact Mass194.01
IUPAC Namemethyl 2-chloro-5-ethynylbenzoate
SMILESC#Cc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C10H7ClO2/c1-3-7-4-5-9(11)8(6-7)10(12)13-2/h1,4-6H,2H3
InChIKeyYKYZMSXSJYYCPV-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-ethynylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
2-chloro-5-ethynylbenzoic acid
CID 18438663
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
methyl 5-ethynyl-2-methylpyridine-3-carboxylate
CID 129138244
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-ethynylbenzoate?
The IUPAC name of methyl 2-chloro-5-ethynylbenzoate (CID 86595910) is methyl 2-chloro-5-ethynylbenzoate.
What is the SMILES notation for methyl 2-chloro-5-ethynylbenzoate?
The canonical SMILES for methyl 2-chloro-5-ethynylbenzoate is C#Cc1ccc(Cl)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-chloro-5-ethynylbenzoate?
The InChIKey is YKYZMSXSJYYCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2/c1-3-7-4-5-9(11)8(6-7)10(12)13-2/h1,4-6H,2H3.
What are the key properties of methyl 2-chloro-5-ethynylbenzoate?
methyl 2-chloro-5-ethynylbenzoate has a molecular weight of 194.62 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-ethynylbenzoate is sourced from PubChem (CID 86595910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).