prop-2-ynyl 2-amino-3-chlorobenzoate

C10H8ClNO2 — CID 131036184

IUPACprop-2-ynyl 2-amino-3-chlorobenzoate
SMILESC#CCOC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C10H8ClNO2/c1-2-6-14-10(13)7-4-3-5-8(11)9(7)12/h1,3-5H,6,12H2
InChIKeyQFZACFHKIWDHQK-UHFFFAOYSA-N
MW209.63 g/mol
LogP1.71
Rot. Bonds2

About prop-2-ynyl 2-amino-3-chlorobenzoate

prop-2-ynyl 2-amino-3-chlorobenzoate (PubChem CID 131036184) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is prop-2-ynyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-amino-3-chlorobenzoate
PubChem CID131036184
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Nameprop-2-ynyl 2-amino-3-chlorobenzoate
SMILESC#CCOC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C10H8ClNO2/c1-2-6-14-10(13)7-4-3-5-8(11)9(7)12/h1,3-5H,6,12H2
InChIKeyQFZACFHKIWDHQK-UHFFFAOYSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
(4-fluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279798
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate
CID 115547825
nonyl 2-amino-3-chlorobenzoate
CID 115547766
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
2-(2-fluorophenoxy)ethyl 2-amino-3-chlorobenzoate
CID 31149133
(2,5-difluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115547754
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
prop-2-ynyl 2-chlorofuran-3-carboxylate
CID 130727677
(2-anilino-2-oxoethyl) 2-amino-3-chlorobenzoate
CID 17414413
2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate
CID 115547803
(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
CID 115547805

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-amino-3-chlorobenzoate?
The IUPAC name of prop-2-ynyl 2-amino-3-chlorobenzoate (CID 131036184) is prop-2-ynyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for prop-2-ynyl 2-amino-3-chlorobenzoate?
The canonical SMILES for prop-2-ynyl 2-amino-3-chlorobenzoate is C#CCOC(=O)c1cccc(Cl)c1N.
What is the InChIKey of prop-2-ynyl 2-amino-3-chlorobenzoate?
The InChIKey is QFZACFHKIWDHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-2-6-14-10(13)7-4-3-5-8(11)9(7)12/h1,3-5H,6,12H2.
What are the key properties of prop-2-ynyl 2-amino-3-chlorobenzoate?
prop-2-ynyl 2-amino-3-chlorobenzoate has a molecular weight of 209.63 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 131036184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).