(2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile

C11H9ClN2 — CID 163971341

IUPAC(2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
SMILESN#C/C=C1/NCCc2ccc(Cl)cc21
InChIInChI=1S/C11H9ClN2/c12-9-2-1-8-4-6-14-11(3-5-13)10(8)7-9/h1-3,7,14H,4,6H2/b11-3+
InChIKeySQGAGMWXVROOLN-QDEBKDIKSA-N
MW204.66 g/mol
LogP2.35
Rot. Bonds

About (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile

(2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile (PubChem CID 163971341) has the molecular formula C11H9ClN2 and a molecular weight of 204.66 g/mol. Its IUPAC name is (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
PubChem CID163971341
Molecular FormulaC11H9ClN2
Molecular Weight204.66 g/mol
Exact Mass204.05
IUPAC Name(2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
SMILESN#C/C=C1/NCCc2ccc(Cl)cc21
InChIInChI=1S/C11H9ClN2/c12-9-2-1-8-4-6-14-11(3-5-13)10(8)7-9/h1-3,7,14H,4,6H2/b11-3+
InChIKeySQGAGMWXVROOLN-QDEBKDIKSA-N
XLogP2.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile (CID 163971341) is (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile is N#C/C=C1/NCCc2ccc(Cl)cc21.
What is the InChIKey of (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The InChIKey is SQGAGMWXVROOLN-QDEBKDIKSA-N. The full InChI is InChI=1S/C11H9ClN2/c12-9-2-1-8-4-6-14-11(3-5-13)10(8)7-9/h1-3,7,14H,4,6H2/b11-3+.
What are the key properties of (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
(2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile has a molecular weight of 204.66 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile is sourced from PubChem (CID 163971341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).