(1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide

C12H9ClN6 — CID 172976919

IUPAC(1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Cl)c2ncccc12
InChIInChI=1S/C12H9ClN6/c13-8-3-4-9(7-2-1-5-17-11(7)8)18-19-10(6-14)12(15)16/h1-5,18H,(H3,15,16)/b19-10+
InChIKeyJGFIHFBUDPKEGR-VXLYETTFSA-N
MW272.70 g/mol
LogP2.12
Rot. Bonds3

About (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172976919) has the molecular formula C12H9ClN6 and a molecular weight of 272.70 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172976919
Molecular FormulaC12H9ClN6
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Name(1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Cl)c2ncccc12
InChIInChI=1S/C12H9ClN6/c13-8-3-4-9(7-2-1-5-17-11(7)8)18-19-10(6-14)12(15)16/h1-5,18H,(H3,15,16)/b19-10+
InChIKeyJGFIHFBUDPKEGR-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': '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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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide (CID 172976919) is (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Cl)c2ncccc12.
What is the InChIKey of (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is JGFIHFBUDPKEGR-VXLYETTFSA-N. The full InChI is InChI=1S/C12H9ClN6/c13-8-3-4-9(7-2-1-5-17-11(7)8)18-19-10(6-14)12(15)16/h1-5,18H,(H3,15,16)/b19-10+.
What are the key properties of (1Z)-2-amino-N-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(8-chloroquinolin-5-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-[(8-chloroquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).