(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide

C12H12N6O — CID 172979166

IUPAC(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(C)ccc2c1CNC2=O
InChIInChI=1S/C12H12N6O/c1-6-2-3-7-8(5-16-12(7)19)10(6)18-17-9(4-13)11(14)15/h2-3,18H,5H2,1H3,(H3,14,15)(H,16,19)/b17-9+
InChIKeyFLNZTXPVTWLDMA-RQZCQDPDSA-N
MW256.27 g/mol
LogP0.47
Rot. Bonds3

About (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide (PubChem CID 172979166) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide
PubChem CID172979166
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(C)ccc2c1CNC2=O
InChIInChI=1S/C12H12N6O/c1-6-2-3-7-8(5-16-12(7)19)10(6)18-17-9(4-13)11(14)15/h2-3,18H,5H2,1H3,(H3,14,15)(H,16,19)/b17-9+
InChIKeyFLNZTXPVTWLDMA-RQZCQDPDSA-N
XLogP0.47
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl 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

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid
CID 172977325
(1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide
CID 172979134
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977746
(1Z)-2-amino-2-imino-N-(2-methyl-6-nitroanilino)ethanimidoyl cyanide
CID 172931618
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-2-imino-N-(4-methyl-3-nitroanilino)ethanimidoyl cyanide
CID 172931624
(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide
CID 172978314
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713
(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977129
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979578
(1Z)-2-amino-N-(2,4-dichloro-6-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931915

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide (CID 172979166) is (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(C)ccc2c1CNC2=O.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide?
The InChIKey is FLNZTXPVTWLDMA-RQZCQDPDSA-N. The full InChI is InChI=1S/C12H12N6O/c1-6-2-3-7-8(5-16-12(7)19)10(6)18-17-9(4-13)11(14)15/h2-3,18H,5H2,1H3,(H3,14,15)(H,16,19)/b17-9+.
What are the key properties of (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide has a molecular weight of 256.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide is sourced from PubChem (CID 172979166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).