9-bromobenzo[h]isoquinoline-6-carbonitrile

C14H7BrN2 — CID 57455559

IUPAC9-bromobenzo[h]isoquinoline-6-carbonitrile
SMILESN#Cc1cc2ccncc2c2cc(Br)ccc12
InChIInChI=1S/C14H7BrN2/c15-11-1-2-12-10(7-16)5-9-3-4-17-8-14(9)13(12)6-11/h1-6,8H
InChIKeyGKOMWRNVTOESIP-UHFFFAOYSA-N
MW283.13 g/mol
LogP4.02
Rot. Bonds

About 9-bromobenzo[h]isoquinoline-6-carbonitrile

9-bromobenzo[h]isoquinoline-6-carbonitrile (PubChem CID 57455559) has the molecular formula C14H7BrN2 and a molecular weight of 283.13 g/mol. Its IUPAC name is 9-bromobenzo[h]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name9-bromobenzo[h]isoquinoline-6-carbonitrile
PubChem CID57455559
Molecular FormulaC14H7BrN2
Molecular Weight283.13 g/mol
Exact Mass281.98
IUPAC Name9-bromobenzo[h]isoquinoline-6-carbonitrile
SMILESN#Cc1cc2ccncc2c2cc(Br)ccc12
InChIInChI=1S/C14H7BrN2/c15-11-1-2-12-10(7-16)5-9-3-4-17-8-14(9)13(12)6-11/h1-6,8H
InChIKeyGKOMWRNVTOESIP-UHFFFAOYSA-N
XLogP4.02
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 54.02
H-Bond Donors ≤ 50
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-bromobenzo[h]isoquinoline-6-carbonitrile?
The IUPAC name of 9-bromobenzo[h]isoquinoline-6-carbonitrile (CID 57455559) is 9-bromobenzo[h]isoquinoline-6-carbonitrile.
What is the SMILES notation for 9-bromobenzo[h]isoquinoline-6-carbonitrile?
The canonical SMILES for 9-bromobenzo[h]isoquinoline-6-carbonitrile is N#Cc1cc2ccncc2c2cc(Br)ccc12.
What is the InChIKey of 9-bromobenzo[h]isoquinoline-6-carbonitrile?
The InChIKey is GKOMWRNVTOESIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2/c15-11-1-2-12-10(7-16)5-9-3-4-17-8-14(9)13(12)6-11/h1-6,8H.
What are the key properties of 9-bromobenzo[h]isoquinoline-6-carbonitrile?
9-bromobenzo[h]isoquinoline-6-carbonitrile has a molecular weight of 283.13 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromobenzo[h]isoquinoline-6-carbonitrile is sourced from PubChem (CID 57455559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).