N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide

C13H17N3O2 — CID 83208341

IUPACN-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide
SMILESN#CCNC(=O)Cn1cc2c(c1)C(O)CCCC2
InChIInChI=1S/C13H17N3O2/c14-5-6-15-13(18)9-16-7-10-3-1-2-4-12(17)11(10)8-16/h7-8,12,17H,1-4,6,9H2,(H,15,18)
InChIKeyDIFYDXBAQVVHSH-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.89
Rot. Bonds3

About N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide

N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide (PubChem CID 83208341) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide
PubChem CID83208341
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide
SMILESN#CCNC(=O)Cn1cc2c(c1)C(O)CCCC2
InChIInChI=1S/C13H17N3O2/c14-5-6-15-13(18)9-16-7-10-3-1-2-4-12(17)11(10)8-16/h7-8,12,17H,1-4,6,9H2,(H,15,18)
InChIKeyDIFYDXBAQVVHSH-UHFFFAOYSA-N
XLogP0.89
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide (CID 83208341) is N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide is N#CCNC(=O)Cn1cc2c(c1)C(O)CCCC2.
What is the InChIKey of N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide?
The InChIKey is DIFYDXBAQVVHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-5-6-15-13(18)9-16-7-10-3-1-2-4-12(17)11(10)8-16/h7-8,12,17H,1-4,6,9H2,(H,15,18).
What are the key properties of N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide?
N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide has a molecular weight of 247.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetamide is sourced from PubChem (CID 83208341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).