isoquinoline-3-carboxamide

C10H8N2O — CID 14925627

IUPACisoquinoline-3-carboxamide
SMILESNC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C10H8N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,11,13)
InChIKeyKKSZSACCVDIWIE-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.33
Rot. Bonds1

About isoquinoline-3-carboxamide

isoquinoline-3-carboxamide (PubChem CID 14925627) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is isoquinoline-3-carboxamide.

Molecular Properties

Compound Nameisoquinoline-3-carboxamide
PubChem CID14925627
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Nameisoquinoline-3-carboxamide
SMILESNC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C10H8N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,11,13)
InChIKeyKKSZSACCVDIWIE-UHFFFAOYSA-N
XLogP1.33
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-3-carboxamide?
The IUPAC name of isoquinoline-3-carboxamide (CID 14925627) is isoquinoline-3-carboxamide.
What is the SMILES notation for isoquinoline-3-carboxamide?
The canonical SMILES for isoquinoline-3-carboxamide is NC(=O)c1cc2ccccc2cn1.
What is the InChIKey of isoquinoline-3-carboxamide?
The InChIKey is KKSZSACCVDIWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,11,13).
What are the key properties of isoquinoline-3-carboxamide?
isoquinoline-3-carboxamide has a molecular weight of 172.19 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-3-carboxamide is sourced from PubChem (CID 14925627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).