methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate

C11H9ClO2 — CID 103920576

IUPACmethyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(Cl)cc1C
InChIInChI=1S/C11H9ClO2/c1-8-7-10(12)5-3-9(8)4-6-11(13)14-2/h3,5,7H,1-2H3
InChIKeyLWLWXDRRJDJZFC-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.17
Rot. Bonds

About methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate

methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate (PubChem CID 103920576) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
PubChem CID103920576
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Namemethyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(Cl)cc1C
InChIInChI=1S/C11H9ClO2/c1-8-7-10(12)5-3-9(8)4-6-11(13)14-2/h3,5,7H,1-2H3
InChIKeyLWLWXDRRJDJZFC-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate
CID 64534792
methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate
CID 71524370
methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate
CID 165458914
azane;carbonic acid;4-chloro-2-methylbenzonitrile
CID 175133680
4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene
CID 130055932
ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
CID 67099338
methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate
CID 130055901
4-chloro-1-ethynyl-2-methylbenzene
CID 53426515
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol
CID 146002952
ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate
CID 67099495
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate (CID 103920576) is methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate is COC(=O)C#Cc1ccc(Cl)cc1C.
What is the InChIKey of methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate?
The InChIKey is LWLWXDRRJDJZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c1-8-7-10(12)5-3-9(8)4-6-11(13)14-2/h3,5,7H,1-2H3.
What are the key properties of methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate?
methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate has a molecular weight of 208.64 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate is sourced from PubChem (CID 103920576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).