N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C18H20N2O3 — CID 78830775

IUPACN-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NC2(C#N)CCCCC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H20N2O3/c1-17(11-13-7-3-4-8-14(13)15(21)23-17)16(22)20-18(12-19)9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,22)
InChIKeyYQMPZKAGCDPDIQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.50
Rot. Bonds2

About N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 78830775) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID78830775
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NC2(C#N)CCCCC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H20N2O3/c1-17(11-13-7-3-4-8-14(13)15(21)23-17)16(22)20-18(12-19)9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,22)
InChIKeyYQMPZKAGCDPDIQ-UHFFFAOYSA-N
XLogP2.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 78830775) is N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)NC2(C#N)CCCCC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is YQMPZKAGCDPDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-17(11-13-7-3-4-8-14(13)15(21)23-17)16(22)20-18(12-19)9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,22).
What are the key properties of N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 78830775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).