1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

C7H11N3O — CID 141382091

IUPAC1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESNC(=O)C1C=CC2CN1CN2
InChIInChI=1S/C7H11N3O/c8-7(11)6-2-1-5-3-10(6)4-9-5/h1-2,5-6,9H,3-4H2,(H2,8,11)
InChIKeyGYJJGYKKGRNXPR-UHFFFAOYSA-N
MW153.18 g/mol
LogP-1.36
Rot. Bonds1

About 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (PubChem CID 141382091) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.

Molecular Properties

Compound Name1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
PubChem CID141382091
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESNC(=O)C1C=CC2CN1CN2
InChIInChI=1S/C7H11N3O/c8-7(11)6-2-1-5-3-10(6)4-9-5/h1-2,5-6,9H,3-4H2,(H2,8,11)
InChIKeyGYJJGYKKGRNXPR-UHFFFAOYSA-N
XLogP-1.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The IUPAC name of 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (CID 141382091) is 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.
What is the SMILES notation for 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The canonical SMILES for 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is NC(=O)C1C=CC2CN1CN2.
What is the InChIKey of 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The InChIKey is GYJJGYKKGRNXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c8-7(11)6-2-1-5-3-10(6)4-9-5/h1-2,5-6,9H,3-4H2,(H2,8,11).
What are the key properties of 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide has a molecular weight of 153.18 g/mol, XLogP of -1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is sourced from PubChem (CID 141382091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).