1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile

C18H11N3O — CID 15981970

IUPAC1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile
SMILESN#Cc1cc2cc[nH]c(=O)c2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C18H11N3O/c19-10-13-8-12-5-7-21-18(22)17(12)15-9-11(3-4-14(13)15)16-2-1-6-20-16/h1-9,20H,(H,21,22)
InChIKeyXTPUZXUEFYWXCN-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.55
Rot. Bonds1

About 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile

1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile (PubChem CID 15981970) has the molecular formula C18H11N3O and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile
PubChem CID15981970
Molecular FormulaC18H11N3O
Molecular Weight285.31 g/mol
Exact Mass285.09
IUPAC Name1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile
SMILESN#Cc1cc2cc[nH]c(=O)c2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C18H11N3O/c19-10-13-8-12-5-7-21-18(22)17(12)15-9-11(3-4-14(13)15)16-2-1-6-20-16/h1-9,20H,(H,21,22)
InChIKeyXTPUZXUEFYWXCN-UHFFFAOYSA-N
XLogP3.55
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
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 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile?
The IUPAC name of 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile (CID 15981970) is 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile.
What is the SMILES notation for 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile?
The canonical SMILES for 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile is N#Cc1cc2cc[nH]c(=O)c2c2cc(-c3ccc[nH]3)ccc12.
What is the InChIKey of 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile?
The InChIKey is XTPUZXUEFYWXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O/c19-10-13-8-12-5-7-21-18(22)17(12)15-9-11(3-4-14(13)15)16-2-1-6-20-16/h1-9,20H,(H,21,22).
What are the key properties of 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile?
1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile has a molecular weight of 285.31 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile is sourced from PubChem (CID 15981970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).