[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium

C9H11N2O2+ — CID 6346816

IUPAC[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
SMILESNC(=[NH2+])Cc1ccc2c(c1)OCO2
InChIInChI=1S/C9H10N2O2/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H3,10,11)/p+1
InChIKeyJAAMYYCAHSQEPC-UHFFFAOYSA-O
MW179.20 g/mol
LogP-0.93
Rot. Bonds2

About [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium

[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium (PubChem CID 6346816) has the molecular formula C9H11N2O2+ and a molecular weight of 179.20 g/mol. Its IUPAC name is [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium.

Molecular Properties

Compound Name[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
PubChem CID6346816
Molecular FormulaC9H11N2O2+
Molecular Weight179.20 g/mol
Exact Mass179.08
IUPAC Name[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
SMILESNC(=[NH2+])Cc1ccc2c(c1)OCO2
InChIInChI=1S/C9H10N2O2/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H3,10,11)/p+1
InChIKeyJAAMYYCAHSQEPC-UHFFFAOYSA-O
XLogP-0.93
TPSA70.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride
CID 69189906
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium?
The IUPAC name of [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium (CID 6346816) is [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium.
What is the SMILES notation for [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium?
The canonical SMILES for [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium is NC(=[NH2+])Cc1ccc2c(c1)OCO2.
What is the InChIKey of [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium?
The InChIKey is JAAMYYCAHSQEPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O2/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H3,10,11)/p+1.
What are the key properties of [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium?
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium has a molecular weight of 179.20 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium is sourced from PubChem (CID 6346816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).