(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide

C12H9ClN6O — CID 172979437

IUPAC(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(Cl)c[nH]c(=O)c2c1
InChIInChI=1S/C12H9ClN6O/c13-9-5-17-12(20)8-3-6(1-2-7(8)9)18-19-10(4-14)11(15)16/h1-3,5,18H,(H3,15,16)(H,17,20)/b19-10+
InChIKeyYOILPHQEVILUJF-VXLYETTFSA-N
MW288.70 g/mol
LogP1.41
Rot. Bonds3

About (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172979437) has the molecular formula C12H9ClN6O and a molecular weight of 288.70 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172979437
Molecular FormulaC12H9ClN6O
Molecular Weight288.70 g/mol
Exact Mass288.05
IUPAC Name(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(Cl)c[nH]c(=O)c2c1
InChIInChI=1S/C12H9ClN6O/c13-9-5-17-12(20)8-3-6(1-2-7(8)9)18-19-10(4-14)11(15)16/h1-3,5,18H,(H3,15,16)(H,17,20)/b19-10+
InChIKeyYOILPHQEVILUJF-VXLYETTFSA-N
XLogP1.41
TPSA130.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 51.41
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'}

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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
(1Z)-2-amino-2-imino-N-[(2-methyl-4-oxo-1H-quinolin-6-yl)amino]ethanimidoyl cyanide
CID 172979925
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976932
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977887
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
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

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide (CID 172979437) is (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2c(Cl)c[nH]c(=O)c2c1.
What is the InChIKey of (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is YOILPHQEVILUJF-VXLYETTFSA-N. The full InChI is InChI=1S/C12H9ClN6O/c13-9-5-17-12(20)8-3-6(1-2-7(8)9)18-19-10(4-14)11(15)16/h1-3,5,18H,(H3,15,16)(H,17,20)/b19-10+.
What are the key properties of (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 288.70 g/mol, XLogP of 1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).