8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid

C14H9NO7 — CID 163538336

IUPAC8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)OOc1ccc(C(=O)O)cc1OO2
InChIInChI=1S/C14H9NO7/c15-13(16)7-1-3-9-11(5-7)21-20-10-4-2-8(14(17)18)6-12(10)22-19-9/h1-6H,(H2,15,16)(H,17,18)
InChIKeyDYXSELVMEJHUBV-UHFFFAOYSA-N
MW303.23 g/mol
LogP1.54
Rot. Bonds2

About 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid

8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid (PubChem CID 163538336) has the molecular formula C14H9NO7 and a molecular weight of 303.23 g/mol. Its IUPAC name is 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid.

Molecular Properties

Compound Name8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid
PubChem CID163538336
Molecular FormulaC14H9NO7
Molecular Weight303.23 g/mol
Exact Mass303.04
IUPAC Name8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)OOc1ccc(C(=O)O)cc1OO2
InChIInChI=1S/C14H9NO7/c15-13(16)7-1-3-9-11(5-7)21-20-10-4-2-8(14(17)18)6-12(10)22-19-9/h1-6H,(H2,15,16)(H,17,18)
InChIKeyDYXSELVMEJHUBV-UHFFFAOYSA-N
XLogP1.54
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzotrioxole-5-carboxamide
CID 141463009
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
3-carbamoylbenzoic acid
CID 3014284
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
2-ethyl-1,3-benzodioxole-5-carboxamide
CID 137423429
1,2-benzodioxine-6-carboxamide
CID 87550689
3,4-dihydro-1,2-benzodioxine-6-carboxylic acid
CID 174794354
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2-fluoro-1,3-benzodioxole-5-carboxylic acid
CID 141403033
2-amino-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
CID 142117161

Frequently Asked Questions

What is the IUPAC name of 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid?
The IUPAC name of 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid (CID 163538336) is 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid.
What is the SMILES notation for 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid?
The canonical SMILES for 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid is NC(=O)c1ccc2c(c1)OOc1ccc(C(=O)O)cc1OO2.
What is the InChIKey of 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid?
The InChIKey is DYXSELVMEJHUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO7/c15-13(16)7-1-3-9-11(5-7)21-20-10-4-2-8(14(17)18)6-12(10)22-19-9/h1-6H,(H2,15,16)(H,17,18).
What are the key properties of 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid?
8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid has a molecular weight of 303.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid is sourced from PubChem (CID 163538336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).