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

C11H14N2O5 — CID 103543245

IUPAC6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)NCC(O)CO)OCO2
InChIInChI=1S/C11H14N2O5/c12-8-2-10-9(17-5-18-10)1-7(8)11(16)13-3-6(15)4-14/h1-2,6,14-15H,3-5,12H2,(H,13,16)
InChIKeyUGLHDSHWZSCCBX-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.92
Rot. Bonds4

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

6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103543245) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103543245
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)NCC(O)CO)OCO2
InChIInChI=1S/C11H14N2O5/c12-8-2-10-9(17-5-18-10)1-7(8)11(16)13-3-6(15)4-14/h1-2,6,14-15H,3-5,12H2,(H,13,16)
InChIKeyUGLHDSHWZSCCBX-UHFFFAOYSA-N
XLogP-0.92
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide
CID 106113370
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
CID 103543395
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266
6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 103543432
6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103543422
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide (CID 103543245) is 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)NCC(O)CO)OCO2.
What is the InChIKey of 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is UGLHDSHWZSCCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c12-8-2-10-9(17-5-18-10)1-7(8)11(16)13-3-6(15)4-14/h1-2,6,14-15H,3-5,12H2,(H,13,16).
What are the key properties of 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 254.24 g/mol, XLogP of -0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).