2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide

C14H16N2O2 — CID 83209004

IUPAC2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cc2c(c1)C(=O)CCCC2
InChIInChI=1S/C14H16N2O2/c1-2-7-15-14(18)10-16-8-11-5-3-4-6-13(17)12(11)9-16/h1,8-9H,3-7,10H2,(H,15,18)
InChIKeyLHMSSWPZJKXAOV-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.15
Rot. Bonds3

About 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide

2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide (PubChem CID 83209004) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide
PubChem CID83209004
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cc2c(c1)C(=O)CCCC2
InChIInChI=1S/C14H16N2O2/c1-2-7-15-14(18)10-16-8-11-5-3-4-6-13(17)12(11)9-16/h1,8-9H,3-7,10H2,(H,15,18)
InChIKeyLHMSSWPZJKXAOV-UHFFFAOYSA-N
XLogP1.15
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide (CID 83209004) is 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1cc2c(c1)C(=O)CCCC2.
What is the InChIKey of 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide?
The InChIKey is LHMSSWPZJKXAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-7-15-14(18)10-16-8-11-5-3-4-6-13(17)12(11)9-16/h1,8-9H,3-7,10H2,(H,15,18).
What are the key properties of 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide?
2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide has a molecular weight of 244.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 83209004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).