(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide

C12H12N6O2 — CID 172978314

IUPAC(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C12H12N6O2/c13-6-9(11(14)15)18-17-7-1-2-10-8(5-7)12(19)16-3-4-20-10/h1-2,5,17H,3-4H2,(H3,14,15)(H,16,19)/b18-9+
InChIKeyFDCRANOQXBIMCM-GIJQJNRQSA-N
MW272.27 g/mol
LogP0.04
Rot. Bonds3

About (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide (PubChem CID 172978314) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide
PubChem CID172978314
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C12H12N6O2/c13-6-9(11(14)15)18-17-7-1-2-10-8(5-7)12(19)16-3-4-20-10/h1-2,5,17H,3-4H2,(H3,14,15)(H,16,19)/b18-9+
InChIKeyFDCRANOQXBIMCM-GIJQJNRQSA-N
XLogP0.04
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-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

(1Z)-2-amino-2-imino-N-[(2-methyl-4-oxo-1H-quinolin-6-yl)amino]ethanimidoyl cyanide
CID 172979925
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide
CID 172979166
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978881
(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979437
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977475

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide (CID 172978314) is (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide?
The InChIKey is FDCRANOQXBIMCM-GIJQJNRQSA-N. The full InChI is InChI=1S/C12H12N6O2/c13-6-9(11(14)15)18-17-7-1-2-10-8(5-7)12(19)16-3-4-20-10/h1-2,5,17H,3-4H2,(H3,14,15)(H,16,19)/b18-9+.
What are the key properties of (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide has a molecular weight of 272.27 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide is sourced from PubChem (CID 172978314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).