2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile

C11H8ClN3 — CID 167523216

IUPAC2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile
SMILESN#CC(N)c1cncc2cc(Cl)ccc12
InChIInChI=1S/C11H8ClN3/c12-8-1-2-9-7(3-8)5-15-6-10(9)11(14)4-13/h1-3,5-6,11H,14H2
InChIKeyDEMYWLQLIZAMBV-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.41
Rot. Bonds1

About 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile

2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile (PubChem CID 167523216) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile
PubChem CID167523216
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile
SMILESN#CC(N)c1cncc2cc(Cl)ccc12
InChIInChI=1S/C11H8ClN3/c12-8-1-2-9-7(3-8)5-15-6-10(9)11(14)4-13/h1-3,5-6,11H,14H2
InChIKeyDEMYWLQLIZAMBV-UHFFFAOYSA-N
XLogP2.41
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 130634473
4-bromo-7-chloroisoquinoline;ethane
CID 167508730
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148
2-(4-propan-2-ylisoquinolin-7-yl)acetonitrile
CID 117300679
[(5-chloro-2-fluorophenyl)-isoquinolin-4-ylmethyl]hydrazine
CID 105280102
(2S)-2-amino-2-(2,5-difluorophenyl)acetonitrile
CID 51887355
4-benzylsulfanyl-7-chloroisoquinoline
CID 170733571
1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 63939214
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine
CID 66143984
1-(7-chloroisoquinolin-5-yl)ethanol
CID 82575893

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile?
The IUPAC name of 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile (CID 167523216) is 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile.
What is the SMILES notation for 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile?
The canonical SMILES for 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile is N#CC(N)c1cncc2cc(Cl)ccc12.
What is the InChIKey of 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile?
The InChIKey is DEMYWLQLIZAMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c12-8-1-2-9-7(3-8)5-15-6-10(9)11(14)4-13/h1-3,5-6,11H,14H2.
What are the key properties of 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile?
2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile has a molecular weight of 217.66 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(7-chloroisoquinolin-4-yl)acetonitrile is sourced from PubChem (CID 167523216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).