(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide

C12H9ClN6 — CID 172979432

IUPAC(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C12H9ClN6/c13-11-4-8-3-9(2-1-7(8)6-17-11)18-19-10(5-14)12(15)16/h1-4,6,18H,(H3,15,16)/b19-10+
InChIKeyHVDRBALOXLROGJ-VXLYETTFSA-N
MW272.70 g/mol
LogP2.12
Rot. Bonds3

About (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172979432) has the molecular formula C12H9ClN6 and a molecular weight of 272.70 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172979432
Molecular FormulaC12H9ClN6
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Name(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C12H9ClN6/c13-11-4-8-3-9(2-1-7(8)6-17-11)18-19-10(5-14)12(15)16/h1-4,6,18H,(H3,15,16)/b19-10+
InChIKeyHVDRBALOXLROGJ-VXLYETTFSA-N
XLogP2.12
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
CID 168544670
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-[4-(4,5-dichloroimidazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980385
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976932
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide (CID 172979432) is (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2cnc(Cl)cc2c1.
What is the InChIKey of (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is HVDRBALOXLROGJ-VXLYETTFSA-N. The full InChI is InChI=1S/C12H9ClN6/c13-11-4-8-3-9(2-1-7(8)6-17-11)18-19-10(5-14)12(15)16/h1-4,6,18H,(H3,15,16)/b19-10+.
What are the key properties of (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 272.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).