5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one

C17H20ClNO — CID 142260984

IUPAC5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one
SMILESC=C1CCc2cc(C(=O)CCCCCl)cc3c2N1CC3
InChIInChI=1S/C17H20ClNO/c1-12-5-6-13-10-15(16(20)4-2-3-8-18)11-14-7-9-19(12)17(13)14/h10-11H,1-9H2
InChIKeyQRKOAURIGPLWBO-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.10
Rot. Bonds5

About 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one

5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one (PubChem CID 142260984) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one
PubChem CID142260984
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one
SMILESC=C1CCc2cc(C(=O)CCCCCl)cc3c2N1CC3
InChIInChI=1S/C17H20ClNO/c1-12-5-6-13-10-15(16(20)4-2-3-8-18)11-14-7-9-19(12)17(13)14/h10-11H,1-9H2
InChIKeyQRKOAURIGPLWBO-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one?
The IUPAC name of 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one (CID 142260984) is 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one is C=C1CCc2cc(C(=O)CCCCCl)cc3c2N1CC3.
What is the InChIKey of 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one?
The InChIKey is QRKOAURIGPLWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-12-5-6-13-10-15(16(20)4-2-3-8-18)11-14-7-9-19(12)17(13)14/h10-11H,1-9H2.
What are the key properties of 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one?
5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one has a molecular weight of 289.81 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(11-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentan-1-one is sourced from PubChem (CID 142260984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).