(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide

C12H11N5O3 — CID 172980056

IUPAC(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C12H11N5O3/c1-6(18)7-2-10-11(20-5-19-10)3-8(7)16-17-9(4-13)12(14)15/h2-3,16H,5H2,1H3,(H3,14,15)/b17-9+
InChIKeyZPYHZXSWLYONCL-RQZCQDPDSA-N
MW273.25 g/mol
LogP0.85
Rot. Bonds4

About (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide

(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide (PubChem CID 172980056) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
PubChem CID172980056
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C12H11N5O3/c1-6(18)7-2-10-11(20-5-19-10)3-8(7)16-17-9(4-13)12(14)15/h2-3,16H,5H2,1H3,(H3,14,15)/b17-9+
InChIKeyZPYHZXSWLYONCL-RQZCQDPDSA-N
XLogP0.85
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide 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

(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978881
(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172978007
(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977475
(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide
CID 172977279
(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
CID 172977852
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluoro-4-methylbenzoic acid
CID 172977426
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976257
methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197
(1Z)-2-amino-N-[2-(3,5-dimethylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977053

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide (CID 172980056) is (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(C)=O)OCO2.
What is the InChIKey of (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide?
The InChIKey is ZPYHZXSWLYONCL-RQZCQDPDSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-6(18)7-2-10-11(20-5-19-10)3-8(7)16-17-9(4-13)12(14)15/h2-3,16H,5H2,1H3,(H3,14,15)/b17-9+.
What are the key properties of (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide?
(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide has a molecular weight of 273.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172980056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).