prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate

C16H10N2O3 — CID 95909353

IUPACprop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C16H10N2O3/c1-2-8-20-16(19)11-5-6-14-13(9-11)18-15(21-14)12-4-3-7-17-10-12/h1,3-7,9-10H,8H2
InChIKeyGWNLNAUXIFPDRX-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.68
Rot. Bonds3

About prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate

prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate (PubChem CID 95909353) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate
PubChem CID95909353
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Nameprop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C16H10N2O3/c1-2-8-20-16(19)11-5-6-14-13(9-11)18-15(21-14)12-4-3-7-17-10-12/h1,3-7,9-10H,8H2
InChIKeyGWNLNAUXIFPDRX-UHFFFAOYSA-N
XLogP2.68
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
CID 95909349
prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 91681380
N-(3-methoxypropyl)-2-pyridin-3-yl-1,3-benzoxazole-5-carboxamide
CID 134797621
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamic acid
CID 175414286
2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158868
prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 91681366
4-propan-2-yloxy-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 1397151
3-fluoro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 2996567
1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 130386733
2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547
N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)cyclohexanecarboxamide
CID 5063739

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate (CID 95909353) is prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate is C#CCOC(=O)c1ccc2oc(-c3cccnc3)nc2c1.
What is the InChIKey of prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate?
The InChIKey is GWNLNAUXIFPDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c1-2-8-20-16(19)11-5-6-14-13(9-11)18-15(21-14)12-4-3-7-17-10-12/h1,3-7,9-10H,8H2.
What are the key properties of prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate?
prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate has a molecular weight of 278.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 95909353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).