tert-butyl 3-chloro-2-ethynylbenzoate

C13H13ClO2 — CID 87311556

IUPACtert-butyl 3-chloro-2-ethynylbenzoate
SMILESC#Cc1c(Cl)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C13H13ClO2/c1-5-9-10(7-6-8-11(9)14)12(15)16-13(2,3)4/h1,6-8H,2-4H3
InChIKeyMVVWMVAGQHKDDN-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl 3-chloro-2-ethynylbenzoate

tert-butyl 3-chloro-2-ethynylbenzoate (PubChem CID 87311556) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-ethynylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-ethynylbenzoate
PubChem CID87311556
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Nametert-butyl 3-chloro-2-ethynylbenzoate
SMILESC#Cc1c(Cl)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C13H13ClO2/c1-5-9-10(7-6-8-11(9)14)12(15)16-13(2,3)4/h1,6-8H,2-4H3
InChIKeyMVVWMVAGQHKDDN-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.28
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

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CID 55264601
CID 71111006
CID 71111006
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tert-butyl 3-ethynylbenzoate
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tert-butyl 6-chloropyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-ethynylbenzoate?
The IUPAC name of tert-butyl 3-chloro-2-ethynylbenzoate (CID 87311556) is tert-butyl 3-chloro-2-ethynylbenzoate.
What is the SMILES notation for tert-butyl 3-chloro-2-ethynylbenzoate?
The canonical SMILES for tert-butyl 3-chloro-2-ethynylbenzoate is C#Cc1c(Cl)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-chloro-2-ethynylbenzoate?
The InChIKey is MVVWMVAGQHKDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-5-9-10(7-6-8-11(9)14)12(15)16-13(2,3)4/h1,6-8H,2-4H3.
What are the key properties of tert-butyl 3-chloro-2-ethynylbenzoate?
tert-butyl 3-chloro-2-ethynylbenzoate has a molecular weight of 236.70 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-ethynylbenzoate is sourced from PubChem (CID 87311556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).