N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine

C11H14N2O6 — CID 63697755

IUPACN-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
SMILESCOC(CNc1cc2c(cc1[N+](=O)[O-])OCO2)OC
InChIInChI=1S/C11H14N2O6/c1-16-11(17-2)5-12-7-3-9-10(19-6-18-9)4-8(7)13(14)15/h3-4,11-12H,5-6H2,1-2H3
InChIKeyRJQSEKIKTUZPIV-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.35
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine

N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 63697755) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
PubChem CID63697755
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC NameN-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
SMILESCOC(CNc1cc2c(cc1[N+](=O)[O-])OCO2)OC
InChIInChI=1S/C11H14N2O6/c1-16-11(17-2)5-12-7-3-9-10(19-6-18-9)4-8(7)13(14)15/h3-4,11-12H,5-6H2,1-2H3
InChIKeyRJQSEKIKTUZPIV-UHFFFAOYSA-N
XLogP1.35
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
CID 65337759
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 66386271
N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 102832279
N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686260
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710
6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
CID 43233000

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine (CID 63697755) is N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine is COC(CNc1cc2c(cc1[N+](=O)[O-])OCO2)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is RJQSEKIKTUZPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-16-11(17-2)5-12-7-3-9-10(19-6-18-9)4-8(7)13(14)15/h3-4,11-12H,5-6H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine?
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 270.24 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63697755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).