2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate

C17H12NO6- — CID 6990078

IUPAC2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccccc1C(=O)[O-])OCO2
InChIInChI=1S/C17H13NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-7H,8H2,1H3,(H,18,20)(H,21,22)/p-1
InChIKeyHQXSXSWRYBUNKU-UHFFFAOYSA-M
MW326.28 g/mol
LogP1.23
Rot. Bonds4

About 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate

2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate (PubChem CID 6990078) has the molecular formula C17H12NO6- and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
PubChem CID6990078
Molecular FormulaC17H12NO6-
Molecular Weight326.28 g/mol
Exact Mass326.07
IUPAC Name2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccccc1C(=O)[O-])OCO2
InChIInChI=1S/C17H13NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-7H,8H2,1H3,(H,18,20)(H,21,22)/p-1
InChIKeyHQXSXSWRYBUNKU-UHFFFAOYSA-M
XLogP1.23
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate
CID 8005660
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
CID 926573
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide
CID 18198200
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-difluorobenzamide
CID 18076884
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methylthiophene-2-carboxamide
CID 2541719
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 18076787

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate?
The IUPAC name of 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate (CID 6990078) is 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate.
What is the SMILES notation for 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate?
The canonical SMILES for 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate is CC(=O)c1cc2c(cc1NC(=O)c1ccccc1C(=O)[O-])OCO2.
What is the InChIKey of 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate?
The InChIKey is HQXSXSWRYBUNKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13NO6/c1-9(19)12-6-14-15(24-8-23-14)7-13(12)18-16(20)10-4-2-3-5-11(10)17(21)22/h2-7H,8H2,1H3,(H,18,20)(H,21,22)/p-1.
What are the key properties of 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate?
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate has a molecular weight of 326.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 6990078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).