benzotrioxole-5-carboxamide

C7H5NO4 — CID 141463009

IUPACbenzotrioxole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)OOO2
InChIInChI=1S/C7H5NO4/c8-7(9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H2,8,9)
InChIKeyRFIHNMCWEKFLPE-UHFFFAOYSA-N
MW167.12 g/mol
LogP0.40
Rot. Bonds1

About benzotrioxole-5-carboxamide

benzotrioxole-5-carboxamide (PubChem CID 141463009) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is benzotrioxole-5-carboxamide.

Molecular Properties

Compound Namebenzotrioxole-5-carboxamide
PubChem CID141463009
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Namebenzotrioxole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)OOO2
InChIInChI=1S/C7H5NO4/c8-7(9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H2,8,9)
InChIKeyRFIHNMCWEKFLPE-UHFFFAOYSA-N
XLogP0.40
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzotrioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid
CID 163538336
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1,2-benzodioxine-6-carboxamide
CID 87550689
2-ethyl-1,3-benzodioxole-5-carboxamide
CID 137423429
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
3-chloro-4-iodobenzamide
CID 94675118
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
1,3-benzoxazole-6-carboxamide
CID 22245908
2,3-dihydro-1-benzoxepine-7-carboxamide
CID 144848869

Frequently Asked Questions

What is the IUPAC name of benzotrioxole-5-carboxamide?
The IUPAC name of benzotrioxole-5-carboxamide (CID 141463009) is benzotrioxole-5-carboxamide.
What is the SMILES notation for benzotrioxole-5-carboxamide?
The canonical SMILES for benzotrioxole-5-carboxamide is NC(=O)c1ccc2c(c1)OOO2.
What is the InChIKey of benzotrioxole-5-carboxamide?
The InChIKey is RFIHNMCWEKFLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4/c8-7(9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H2,8,9).
What are the key properties of benzotrioxole-5-carboxamide?
benzotrioxole-5-carboxamide has a molecular weight of 167.12 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotrioxole-5-carboxamide is sourced from PubChem (CID 141463009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).