(1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide

C12H10N6 — CID 172931817

IUPAC(1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc2cnccc12
InChIInChI=1S/C12H10N6/c13-6-11(12(14)15)18-17-10-3-1-2-8-7-16-5-4-9(8)10/h1-5,7,17H,(H3,14,15)/b18-11+
InChIKeyRSKOPXRJCVCNQF-WOJGMQOQSA-N
MW238.25 g/mol
LogP1.46
Rot. Bonds3

About (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide (PubChem CID 172931817) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide
PubChem CID172931817
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name(1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc2cnccc12
InChIInChI=1S/C12H10N6/c13-6-11(12(14)15)18-17-10-3-1-2-8-7-16-5-4-9(8)10/h1-5,7,17H,(H3,14,15)/b18-11+
InChIKeyRSKOPXRJCVCNQF-WOJGMQOQSA-N
XLogP1.46
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
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'}

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Related Compounds

(1Z)-2-amino-N-(1-benzofuran-4-ylamino)-2-iminoethanimidoyl cyanide
CID 172979480
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128
(1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide
CID 172979134
(2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid
CID 13266426
(1Z)-2-amino-2-imino-N-[2-(pyridin-2-ylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172977946
(1Z)-2-amino-N-[(4-bromo-1H-indazol-7-yl)amino]-2-iminoethanimidoyl cyanide
CID 172978206
(1Z)-2-amino-N-[2-(3,5-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979840
(1Z)-2-amino-2-imino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)anilino]ethanimidoyl cyanide
CID 172978503

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide (CID 172931817) is (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc2cnccc12.
What is the InChIKey of (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide?
The InChIKey is RSKOPXRJCVCNQF-WOJGMQOQSA-N. The full InChI is InChI=1S/C12H10N6/c13-6-11(12(14)15)18-17-10-3-1-2-8-7-16-5-4-9(8)10/h1-5,7,17H,(H3,14,15)/b18-11+.
What are the key properties of (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide has a molecular weight of 238.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide is sourced from PubChem (CID 172931817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).