5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid

C12H10N2O4 — CID 10752923

IUPAC5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid
SMILESCNc1ccccc(-c2cc(C(=O)O)no2)c1=O
InChIInChI=1S/C12H10N2O4/c1-13-8-5-3-2-4-7(11(8)15)10-6-9(12(16)17)14-18-10/h2-6H,1H3,(H,13,15)(H,16,17)
InChIKeyKHDAHVOGJTZEGX-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.44
Rot. Bonds3

About 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid

5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 10752923) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID10752923
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid
SMILESCNc1ccccc(-c2cc(C(=O)O)no2)c1=O
InChIInChI=1S/C12H10N2O4/c1-13-8-5-3-2-4-7(11(8)15)10-6-9(12(16)17)14-18-10/h2-6H,1H3,(H,13,15)(H,16,17)
InChIKeyKHDAHVOGJTZEGX-UHFFFAOYSA-N
XLogP1.44
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117341655
5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117399099
5-[2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117337528
5-[2-(diethylamino)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117404780
5-(3-fluoro-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117315177
5-(3-methyl-1,2-benzoxazol-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117361908
N,5-bis(2-methylphenyl)-1,2-oxazole-3-carboxamide
CID 52904677
5-(2-pyrazol-1-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 115003608
5-(2-cycloheptylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117459601
5-(1-methoxynaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 176969039
5-(3-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386910
5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056

Frequently Asked Questions

What is the IUPAC name of 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid (CID 10752923) is 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid is CNc1ccccc(-c2cc(C(=O)O)no2)c1=O.
What is the InChIKey of 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is KHDAHVOGJTZEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-13-8-5-3-2-4-7(11(8)15)10-6-9(12(16)17)14-18-10/h2-6H,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid?
5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methylamino)-7-oxocyclohepta-1,3,5-trien-1-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 10752923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).