N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide

About N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide

N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide (PubChem CID 86580764) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide.

Molecular Properties

Compound Name	N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide
PubChem CID	86580764
Molecular Formula	C16H18N2O3
Molecular Weight	286.33 g/mol
Exact Mass	286.13
IUPAC Name	N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide
SMILES	N#CCNC(=O)C(O)CC1CCc2ccc3c(c21)CCO3
InChI	InChI=1S/C16H18N2O3/c17-6-7-18-16(20)13(19)9-11-2-1-10-3-4-14-12(15(10)11)5-8-21-14/h3-4,11,13,19H,1-2,5,7-9H2,(H,18,20)
InChIKey	LNHNDINMTPRECI-UHFFFAOYSA-N
XLogP	1.04
TPSA	82.35 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.33
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide?

The IUPAC name of N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide (CID 86580764) is N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide.

What is the SMILES notation for N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide?

The canonical SMILES for N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide is N#CCNC(=O)C(O)CC1CCc2ccc3c(c21)CCO3.

What is the InChIKey of N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide?

The InChIKey is LNHNDINMTPRECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-6-7-18-16(20)13(19)9-11-2-1-10-3-4-14-12(15(10)11)5-8-21-14/h3-4,11,13,19H,1-2,5,7-9H2,(H,18,20).

What are the key properties of N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide?

N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide has a molecular weight of 286.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide is sourced from PubChem (CID 86580764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).