6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide

C10H11N3O4 — CID 103542763

IUPAC6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C10H11N3O4/c11-6-2-8-7(16-4-17-8)1-5(6)10(15)13-3-9(12)14/h1-2H,3-4,11H2,(H2,12,14)(H,13,15)
InChIKeyQCJMLLZBEUVXAL-UHFFFAOYSA-N
MW237.21 g/mol
LogP-0.79
Rot. Bonds3

About 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103542763) has the molecular formula C10H11N3O4 and a molecular weight of 237.21 g/mol. Its IUPAC name is 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103542763
Molecular FormulaC10H11N3O4
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)CNC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C10H11N3O4/c11-6-2-8-7(16-4-17-8)1-5(6)10(15)13-3-9(12)14/h1-2H,3-4,11H2,(H2,12,14)(H,13,15)
InChIKeyQCJMLLZBEUVXAL-UHFFFAOYSA-N
XLogP-0.79
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 103543368
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106095397
6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
CID 103543395
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103543422
6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 106391440
6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542906
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide (CID 103542763) is 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide is NC(=O)CNC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is QCJMLLZBEUVXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c11-6-2-8-7(16-4-17-8)1-5(6)10(15)13-3-9(12)14/h1-2H,3-4,11H2,(H2,12,14)(H,13,15).
What are the key properties of 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 237.21 g/mol, XLogP of -0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103542763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).