N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H21NO2 — CID 12873888

IUPACN,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(CC)C(=O)C1C2C=CC(C2)C1CO
InChIInChI=1S/C13H21NO2/c1-3-14(4-2)13(16)12-10-6-5-9(7-10)11(12)8-15/h5-6,9-12,15H,3-4,7-8H2,1-2H3
InChIKeySDWPTKGEZUZMIJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.29
Rot. Bonds4

About N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 12873888) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID12873888
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(CC)C(=O)C1C2C=CC(C2)C1CO
InChIInChI=1S/C13H21NO2/c1-3-14(4-2)13(16)12-10-6-5-9(7-10)11(12)8-15/h5-6,9-12,15H,3-4,7-8H2,1-2H3
InChIKeySDWPTKGEZUZMIJ-UHFFFAOYSA-N
XLogP1.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 12873888) is N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN(CC)C(=O)C1C2C=CC(C2)C1CO.
What is the InChIKey of N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is SDWPTKGEZUZMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-14(4-2)13(16)12-10-6-5-9(7-10)11(12)8-15/h5-6,9-12,15H,3-4,7-8H2,1-2H3.
What are the key properties of N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 12873888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).