1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

C16H14N2O4 — CID 174391576

IUPAC1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(c2noc(CO)n2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C16H14N2O4/c19-10-13-17-14(18-22-13)16(15(20)21)8-6-12(7-9-16)11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,20,21)
InChIKeyDZQOYAGWXJVQKF-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.93
Rot. Bonds4

About 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174391576) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174391576
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(c2noc(CO)n2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C16H14N2O4/c19-10-13-17-14(18-22-13)16(15(20)21)8-6-12(7-9-16)11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,20,21)
InChIKeyDZQOYAGWXJVQKF-UHFFFAOYSA-N
XLogP1.93
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 174391576) is 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(c2noc(CO)n2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DZQOYAGWXJVQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-10-13-17-14(18-22-13)16(15(20)21)8-6-12(7-9-16)11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,20,21).
What are the key properties of 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174391576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).