4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile

C16H17N3O — CID 154841612

IUPAC4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CC3C4C=CC(CC4)C3C2)c[nH]1
InChIInChI=1S/C16H17N3O/c17-6-13-5-12(7-18-13)16(20)19-8-14-10-1-2-11(4-3-10)15(14)9-19/h1-2,5,7,10-11,14-15,18H,3-4,8-9H2
InChIKeyLPDZRNYRGRBFCJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.17
Rot. Bonds1

About 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile

4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile (PubChem CID 154841612) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile
PubChem CID154841612
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CC3C4C=CC(CC4)C3C2)c[nH]1
InChIInChI=1S/C16H17N3O/c17-6-13-5-12(7-18-13)16(20)19-8-14-10-1-2-11(4-3-10)15(14)9-19/h1-2,5,7,10-11,14-15,18H,3-4,8-9H2
InChIKeyLPDZRNYRGRBFCJ-UHFFFAOYSA-N
XLogP2.17
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.17
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 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile (CID 154841612) is 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile is N#Cc1cc(C(=O)N2CC3C4C=CC(CC4)C3C2)c[nH]1.
What is the InChIKey of 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is LPDZRNYRGRBFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-6-13-5-12(7-18-13)16(20)19-8-14-10-1-2-11(4-3-10)15(14)9-19/h1-2,5,7,10-11,14-15,18H,3-4,8-9H2.
What are the key properties of 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile?
4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 154841612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).