1,2-benzodioxine-6-carboxamide

C9H7NO3 — CID 87550689

IUPAC1,2-benzodioxine-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)C=COO2
InChIInChI=1S/C9H7NO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-13-8/h1-5H,(H2,10,11)
InChIKeyNWFJXMHVGHWHQM-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.08
Rot. Bonds1

About 1,2-benzodioxine-6-carboxamide

1,2-benzodioxine-6-carboxamide (PubChem CID 87550689) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1,2-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name1,2-benzodioxine-6-carboxamide
PubChem CID87550689
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name1,2-benzodioxine-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)C=COO2
InChIInChI=1S/C9H7NO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-13-8/h1-5H,(H2,10,11)
InChIKeyNWFJXMHVGHWHQM-UHFFFAOYSA-N
XLogP1.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzotrioxole-5-carboxamide
CID 141463009
2,3-dihydro-1-benzoxepine-7-carboxamide
CID 144848869
1,2-benzoxazepine-7-carboxamide
CID 140733006
8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid
CID 163538336
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1H-1-benzazepine-7-carboxamide
CID 66874969
2-ethyl-1,3-benzodioxole-5-carboxamide
CID 137423429
3,4-diacetylbenzamide
CID 70447380
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
3-chloro-4-iodobenzamide
CID 94675118
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
1,3-benzoxazole-6-carboxamide
CID 22245908

Frequently Asked Questions

What is the IUPAC name of 1,2-benzodioxine-6-carboxamide?
The IUPAC name of 1,2-benzodioxine-6-carboxamide (CID 87550689) is 1,2-benzodioxine-6-carboxamide.
What is the SMILES notation for 1,2-benzodioxine-6-carboxamide?
The canonical SMILES for 1,2-benzodioxine-6-carboxamide is NC(=O)c1ccc2c(c1)C=COO2.
What is the InChIKey of 1,2-benzodioxine-6-carboxamide?
The InChIKey is NWFJXMHVGHWHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-13-8/h1-5H,(H2,10,11).
What are the key properties of 1,2-benzodioxine-6-carboxamide?
1,2-benzodioxine-6-carboxamide has a molecular weight of 177.16 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzodioxine-6-carboxamide is sourced from PubChem (CID 87550689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).