(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide

C11H11N3O3 — CID 15940935

IUPAC(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
SMILESNC(N)=NC(=O)/C=C/c1cccc2c1OCO2
InChIInChI=1S/C11H11N3O3/c12-11(13)14-9(15)5-4-7-2-1-3-8-10(7)17-6-16-8/h1-5H,6H2,(H4,12,13,14,15)/b5-4+
InChIKeyLXUATLNOCQKJFA-SNAWJCMRSA-N
MW233.23 g/mol
LogP0.23
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide

(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide (PubChem CID 15940935) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
PubChem CID15940935
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
SMILESNC(N)=NC(=O)/C=C/c1cccc2c1OCO2
InChIInChI=1S/C11H11N3O3/c12-11(13)14-9(15)5-4-7-2-1-3-8-10(7)17-6-16-8/h1-5H,6H2,(H4,12,13,14,15)/b5-4+
InChIKeyLXUATLNOCQKJFA-SNAWJCMRSA-N
XLogP0.23
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381
N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951
4-[(Z)-prop-1-enyl]-1,3-benzodioxole
CID 89214713
4-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 102486201
3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
CID 47301808
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine
CID 142918117
2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine
CID 83035082
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one
CID 166431351

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide (CID 15940935) is (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide is NC(N)=NC(=O)/C=C/c1cccc2c1OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide?
The InChIKey is LXUATLNOCQKJFA-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-11(13)14-9(15)5-4-7-2-1-3-8-10(7)17-6-16-8/h1-5H,6H2,(H4,12,13,14,15)/b5-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide?
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide has a molecular weight of 233.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide is sourced from PubChem (CID 15940935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).