2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid

C13H13N3O4 — CID 81177742

IUPAC2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cc(NC(=O)NCc2ccon2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O4/c1-8-6-9(2-3-11(8)12(17)18)15-13(19)14-7-10-4-5-20-16-10/h2-6H,7H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyMFXVZDJNXIOHMG-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.00
Rot. Bonds4

About 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid

2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 81177742) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID81177742
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cc(NC(=O)NCc2ccon2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O4/c1-8-6-9(2-3-11(8)12(17)18)15-13(19)14-7-10-4-5-20-16-10/h2-6H,7H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyMFXVZDJNXIOHMG-UHFFFAOYSA-N
XLogP2.00
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81178009
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177747
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
CID 118795968
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294408
1-amino-3-(1,2-oxazol-3-ylmethyl)urea
CID 81177768
2-amino-4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 104500809
2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 81277775
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
1-(1,2-oxazol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 118785680
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid (CID 81177742) is 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid is Cc1cc(NC(=O)NCc2ccon2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is MFXVZDJNXIOHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-6-9(2-3-11(8)12(17)18)15-13(19)14-7-10-4-5-20-16-10/h2-6H,7H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 81177742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).