2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid

C14H13NO3 — CID 82293582

IUPAC2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)C1CCc2oc(-c3ccccc3)nc2C1
InChIInChI=1S/C14H13NO3/c16-14(17)10-6-7-12-11(8-10)15-13(18-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)
InChIKeyYNQAZUCERHPMMX-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.53
Rot. Bonds2

About 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid

2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid (PubChem CID 82293582) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
PubChem CID82293582
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)C1CCc2oc(-c3ccccc3)nc2C1
InChIInChI=1S/C14H13NO3/c16-14(17)10-6-7-12-11(8-10)15-13(18-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)
InChIKeyYNQAZUCERHPMMX-UHFFFAOYSA-N
XLogP2.53
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid (CID 82293582) is 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid is O=C(O)C1CCc2oc(-c3ccccc3)nc2C1.
What is the InChIKey of 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is YNQAZUCERHPMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-14(17)10-6-7-12-11(8-10)15-13(18-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17).
What are the key properties of 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 82293582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).