9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile

C14H7ClN2O — CID 15981968

IUPAC9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
SMILESN#Cc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIInChI=1S/C14H7ClN2O/c15-10-1-2-11-9(7-16)5-8-3-4-17-14(18)13(8)12(11)6-10/h1-6H,(H,17,18)
InChIKeyRDBJNHHSUYNJDR-UHFFFAOYSA-N
MW254.68 g/mol
LogP3.21
Rot. Bonds

About 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile

9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile (PubChem CID 15981968) has the molecular formula C14H7ClN2O and a molecular weight of 254.68 g/mol. Its IUPAC name is 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
PubChem CID15981968
Molecular FormulaC14H7ClN2O
Molecular Weight254.68 g/mol
Exact Mass254.02
IUPAC Name9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
SMILESN#Cc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIInChI=1S/C14H7ClN2O/c15-10-1-2-11-9(7-16)5-8-3-4-17-14(18)13(8)12(11)6-10/h1-6H,(H,17,18)
InChIKeyRDBJNHHSUYNJDR-UHFFFAOYSA-N
XLogP3.21
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 53.21
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 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile?
The IUPAC name of 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile (CID 15981968) is 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile.
What is the SMILES notation for 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile?
The canonical SMILES for 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile is N#Cc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12.
What is the InChIKey of 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile?
The InChIKey is RDBJNHHSUYNJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O/c15-10-1-2-11-9(7-16)5-8-3-4-17-14(18)13(8)12(11)6-10/h1-6H,(H,17,18).
What are the key properties of 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile?
9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile has a molecular weight of 254.68 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile is sourced from PubChem (CID 15981968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).