5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid

C6H4Cl2N2O4 — CID 19765267

IUPAC5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(C(=O)N(Cl)Cl)c1C(=O)O
InChIInChI=1S/C6H4Cl2N2O4/c1-2-3(6(12)13)4(14-9-2)5(11)10(7)8/h1H3,(H,12,13)
InChIKeyTYTJPTFGQATCGT-UHFFFAOYSA-N
MW239.01 g/mol
LogP1.43
Rot. Bonds2

About 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid

5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 19765267) has the molecular formula C6H4Cl2N2O4 and a molecular weight of 239.01 g/mol. Its IUPAC name is 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID19765267
Molecular FormulaC6H4Cl2N2O4
Molecular Weight239.01 g/mol
Exact Mass237.95
IUPAC Name5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(C(=O)N(Cl)Cl)c1C(=O)O
InChIInChI=1S/C6H4Cl2N2O4/c1-2-3(6(12)13)4(14-9-2)5(11)10(7)8/h1H3,(H,12,13)
InChIKeyTYTJPTFGQATCGT-UHFFFAOYSA-N
XLogP1.43
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.01
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 174534041
5-methyl-1,2-oxazole-3,4-dicarboxylic Acid
CID 5325763
3-Methylisoxazole-4,5-dicarboxylic acid
CID 5325771
5-Tert-butylaminocarbonyl-3-methylisoxazole-4-carboxylic acid
CID 15692972
5-Carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid
CID 90779127
4-Carbamoyl-3-methyl-1,2-oxazole-5-carboxylic acid
CID 12793482
5-Carbamoyl-3-methyl-1,2-oxazole-4-carboxylic acid
CID 12793483
Ethyl 5-carbamoyl-3-methyl-1,2-oxazole-4-carboxylate
CID 13593355
5-Piperidinocarbonyl-3-methyl-isoxazole-4-carboxylic acid
CID 15682565
5-Diethylaminocarbonyl-3-methylisoxazole-4-carboxylic acid
CID 15692980
5-Carbamoyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 15790267
3-(Dimethylcarbamoyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 53745333

Frequently Asked Questions

What is the IUPAC name of 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid (CID 19765267) is 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid is Cc1noc(C(=O)N(Cl)Cl)c1C(=O)O.
What is the InChIKey of 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is TYTJPTFGQATCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O4/c1-2-3(6(12)13)4(14-9-2)5(11)10(7)8/h1H3,(H,12,13).
What are the key properties of 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid?
5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 239.01 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 19765267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).