6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H14N2O4 — CID 2931295

IUPAC6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(NC(=O)C2CC=CCC2C(=O)O)no1
InChIInChI=1S/C12H14N2O4/c1-7-6-10(14-18-7)13-11(15)8-4-2-3-5-9(8)12(16)17/h2-3,6,8-9H,4-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyBBMYBQROGHDTTP-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.59
Rot. Bonds3

About 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2931295) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2931295
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(NC(=O)C2CC=CCC2C(=O)O)no1
InChIInChI=1S/C12H14N2O4/c1-7-6-10(14-18-7)13-11(15)8-4-2-3-5-9(8)12(16)17/h2-3,6,8-9H,4-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyBBMYBQROGHDTTP-UHFFFAOYSA-N
XLogP1.59
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2931295) is 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1cc(NC(=O)C2CC=CCC2C(=O)O)no1.
What is the InChIKey of 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BBMYBQROGHDTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-6-10(14-18-7)13-11(15)8-4-2-3-5-9(8)12(16)17/h2-3,6,8-9H,4-5H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2931295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).