6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate

C15H9ClNO5- — CID 8005660

IUPAC6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESO=C(Nc1cc2c(cc1C(=O)[O-])OCO2)c1ccccc1Cl
InChIInChI=1S/C15H10ClNO5/c16-10-4-2-1-3-8(10)14(18)17-11-6-13-12(21-7-22-13)5-9(11)15(19)20/h1-6H,7H2,(H,17,18)(H,19,20)/p-1
InChIKeySDDCEWKRCSSFBJ-UHFFFAOYSA-M
MW318.69 g/mol
LogP1.68
Rot. Bonds3

About 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate

6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 8005660) has the molecular formula C15H9ClNO5- and a molecular weight of 318.69 g/mol. Its IUPAC name is 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate
PubChem CID8005660
Molecular FormulaC15H9ClNO5-
Molecular Weight318.69 g/mol
Exact Mass318.02
IUPAC Name6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESO=C(Nc1cc2c(cc1C(=O)[O-])OCO2)c1ccccc1Cl
InChIInChI=1S/C15H10ClNO5/c16-10-4-2-1-3-8(10)14(18)17-11-6-13-12(21-7-22-13)5-9(11)15(19)20/h1-6H,7H2,(H,17,18)(H,19,20)/p-1
InChIKeySDDCEWKRCSSFBJ-UHFFFAOYSA-M
XLogP1.68
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
CID 926573
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2-chlorobenzamide
CID 113050240
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
CID 43548363
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55340947
5-[(2-chlorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 3603444
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 52534380
2-methylsulfanyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide
CID 713147

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate (CID 8005660) is 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate is O=C(Nc1cc2c(cc1C(=O)[O-])OCO2)c1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is SDDCEWKRCSSFBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10ClNO5/c16-10-4-2-1-3-8(10)14(18)17-11-6-13-12(21-7-22-13)5-9(11)15(19)20/h1-6H,7H2,(H,17,18)(H,19,20)/p-1.
What are the key properties of 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate?
6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 318.69 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8005660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).