6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide

C9H8N6O3 — CID 13267897

IUPAC6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1nn[nH]n1)OCO2
InChIInChI=1S/C9H8N6O3/c10-5-2-7-6(17-3-18-7)1-4(5)8(16)11-9-12-14-15-13-9/h1-2H,3,10H2,(H2,11,12,13,14,15,16)
InChIKeyASFJCXAWEPFWMT-UHFFFAOYSA-N
MW248.20 g/mol
LogP-0.24
Rot. Bonds2

About 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 13267897) has the molecular formula C9H8N6O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID13267897
Molecular FormulaC9H8N6O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1nn[nH]n1)OCO2
InChIInChI=1S/C9H8N6O3/c10-5-2-7-6(17-3-18-7)1-4(5)8(16)11-9-12-14-15-13-9/h1-2H,3,10H2,(H2,11,12,13,14,15,16)
InChIKeyASFJCXAWEPFWMT-UHFFFAOYSA-N
XLogP-0.24
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 897407
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543458
5-(1,3-benzodioxol-5-yl)-N-(2H-tetrazol-5-yl)-1,2-oxazole-3-carboxamide
CID 139676224
6-amino-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 103543383
6-(2H-tetrazol-5-yl)-1,3-benzodioxol-5-amine
CID 28643013
6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide
CID 103542764
6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106095397
6-amino-N-(4-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 103542804
5-fluoro-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
CID 12962771
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 103542800

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide (CID 13267897) is 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)Nc1nn[nH]n1)OCO2.
What is the InChIKey of 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ASFJCXAWEPFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3/c10-5-2-7-6(17-3-18-7)1-4(5)8(16)11-9-12-14-15-13-9/h1-2H,3,10H2,(H2,11,12,13,14,15,16).
What are the key properties of 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 248.20 g/mol, XLogP of -0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 13267897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).