2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile

C14H5ClN6O2 — CID 168608220

IUPAC2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c([N+](=O)[O-])cc(Cl)c2ccncc12
InChIInChI=1S/C14H5ClN6O2/c15-11-3-13(21(22)23)14(10-7-19-2-1-9(10)11)20-12(6-18)8(4-16)5-17/h1-3,7,20H
InChIKeyYHEGAXDQFJTXCR-UHFFFAOYSA-N
MW324.69 g/mol
LogP3.03
Rot. Bonds3

About 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608220) has the molecular formula C14H5ClN6O2 and a molecular weight of 324.69 g/mol. Its IUPAC name is 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168608220
Molecular FormulaC14H5ClN6O2
Molecular Weight324.69 g/mol
Exact Mass324.02
IUPAC Name2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c([N+](=O)[O-])cc(Cl)c2ccncc12
InChIInChI=1S/C14H5ClN6O2/c15-11-3-13(21(22)23)14(10-7-19-2-1-9(10)11)20-12(6-18)8(4-16)5-17/h1-3,7,20H
InChIKeyYHEGAXDQFJTXCR-UHFFFAOYSA-N
XLogP3.03
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607464
5-chloro-7-nitroisoquinolin-8-amine
CID 51000266
2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607507
8-chloro-5-nitroisoquinoline
CID 53420876
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
CID 168544035
2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606278
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-(5-nitroisoquinolin-8-yl)acetonitrile
CID 103142991
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610462
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168608220) is 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c([N+](=O)[O-])cc(Cl)c2ccncc12.
What is the InChIKey of 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is YHEGAXDQFJTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClN6O2/c15-11-3-13(21(22)23)14(10-7-19-2-1-9(10)11)20-12(6-18)8(4-16)5-17/h1-3,7,20H.
What are the key properties of 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 324.69 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-7-nitroisoquinolin-8-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).