3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile

C16H11ClN2O — CID 15982230

IUPAC3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile
SMILESN#CCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIInChI=1S/C16H11ClN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2H2,(H,19,20)
InChIKeyMXNLDDVHWWRSPW-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.79
Rot. Bonds2

About 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile

3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile (PubChem CID 15982230) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile.

Molecular Properties

Compound Name3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile
PubChem CID15982230
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile
SMILESN#CCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIInChI=1S/C16H11ClN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2H2,(H,19,20)
InChIKeyMXNLDDVHWWRSPW-UHFFFAOYSA-N
XLogP3.79
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile?
The IUPAC name of 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile (CID 15982230) is 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile.
What is the SMILES notation for 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile?
The canonical SMILES for 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile is N#CCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12.
What is the InChIKey of 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile?
The InChIKey is MXNLDDVHWWRSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2H2,(H,19,20).
What are the key properties of 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile?
3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile has a molecular weight of 282.73 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-chloro-1-oxo-2H-benzo[h]isoquinolin-6-yl)propanenitrile is sourced from PubChem (CID 15982230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).