N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide

C12H9N3O2 — CID 167522607

IUPACN-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide
SMILESN#CC(NC=O)c1cncc2cccc(O)c12
InChIInChI=1S/C12H9N3O2/c13-4-10(15-7-16)9-6-14-5-8-2-1-3-11(17)12(8)9/h1-3,5-7,10,17H,(H,15,16)
InChIKeyRDRCTRWCPCTPBI-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.25
Rot. Bonds3

About N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide

N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide (PubChem CID 167522607) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide.

Molecular Properties

Compound NameN-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide
PubChem CID167522607
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC NameN-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide
SMILESN#CC(NC=O)c1cncc2cccc(O)c12
InChIInChI=1S/C12H9N3O2/c13-4-10(15-7-16)9-6-14-5-8-2-1-3-11(17)12(8)9/h1-3,5-7,10,17H,(H,15,16)
InChIKeyRDRCTRWCPCTPBI-UHFFFAOYSA-N
XLogP1.25
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide?
The IUPAC name of N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide (CID 167522607) is N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide.
What is the SMILES notation for N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide?
The canonical SMILES for N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide is N#CC(NC=O)c1cncc2cccc(O)c12.
What is the InChIKey of N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide?
The InChIKey is RDRCTRWCPCTPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-4-10(15-7-16)9-6-14-5-8-2-1-3-11(17)12(8)9/h1-3,5-7,10,17H,(H,15,16).
What are the key properties of N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide?
N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide has a molecular weight of 227.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(5-hydroxyisoquinolin-4-yl)methyl]formamide is sourced from PubChem (CID 167522607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).