[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate

C12H10ClNO4 — CID 9342415

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
SMILESC#CCNC(=O)COC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C12H10ClNO4/c1-2-5-14-11(16)7-18-12(17)9-4-3-8(13)6-10(9)15/h1,3-4,6,15H,5,7H2,(H,14,16)
InChIKeyYTAXPBBLXDZYTA-UHFFFAOYSA-N
MW267.67 g/mol
LogP0.95
Rot. Bonds4

About [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 9342415) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
PubChem CID9342415
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
SMILESC#CCNC(=O)COC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C12H10ClNO4/c1-2-5-14-11(16)7-18-12(17)9-4-3-8(13)6-10(9)15/h1,3-4,6,15H,5,7H2,(H,14,16)
InChIKeyYTAXPBBLXDZYTA-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 9286346
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342399
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate
CID 9342618
[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
CID 9229617
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500066
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342392
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 8848035
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 42235707
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342611

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate (CID 9342415) is [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate is C#CCNC(=O)COC(=O)c1ccc(Cl)cc1O.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is YTAXPBBLXDZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-2-5-14-11(16)7-18-12(17)9-4-3-8(13)6-10(9)15/h1,3-4,6,15H,5,7H2,(H,14,16).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 267.67 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 9342415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).