3-oxo-2H-isoquinoline-4-carbonitrile

C10H6N2O — CID 89302996

IUPAC3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]cc2ccccc12
InChIInChI=1S/C10H6N2O/c11-5-9-8-4-2-1-3-7(8)6-12-10(9)13/h1-4,6H,(H,12,13)
InChIKeyHTXMMRKUWXVNSN-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.40
Rot. Bonds

About 3-oxo-2H-isoquinoline-4-carbonitrile

3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 89302996) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID89302996
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]cc2ccccc12
InChIInChI=1S/C10H6N2O/c11-5-9-8-4-2-1-3-7(8)6-12-10(9)13/h1-4,6H,(H,12,13)
InChIKeyHTXMMRKUWXVNSN-UHFFFAOYSA-N
XLogP1.40
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 13157363
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CID 67521265
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CID 56972670
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CID 84107149
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CID 84649010
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CID 57336669
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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 3-oxo-2H-isoquinoline-4-carbonitrile (CID 89302996) is 3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]cc2ccccc12.
What is the InChIKey of 3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is HTXMMRKUWXVNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-5-9-8-4-2-1-3-7(8)6-12-10(9)13/h1-4,6H,(H,12,13).
What are the key properties of 3-oxo-2H-isoquinoline-4-carbonitrile?
3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 89302996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).