(3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone

C17H18ClNO — CID 139028979

IUPAC(3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1cccc(Cl)c1)N1C2CCC1CC(=C1CC1)C2
InChIInChI=1S/C17H18ClNO/c18-14-3-1-2-12(8-14)17(20)19-15-6-7-16(19)10-13(9-15)11-4-5-11/h1-3,8,15-16H,4-7,9-10H2
InChIKeyCRNBDIXVCDRXMT-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.20
Rot. Bonds1

About (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone

(3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 139028979) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID139028979
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name(3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1cccc(Cl)c1)N1C2CCC1CC(=C1CC1)C2
InChIInChI=1S/C17H18ClNO/c18-14-3-1-2-12(8-14)17(20)19-15-6-7-16(19)10-13(9-15)11-4-5-11/h1-3,8,15-16H,4-7,9-10H2
InChIKeyCRNBDIXVCDRXMT-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16669726
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
2-[1-(3-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79539412
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone
CID 139028520
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
1-(3-chlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421672
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 139028979) is (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone is O=C(c1cccc(Cl)c1)N1C2CCC1CC(=C1CC1)C2.
What is the InChIKey of (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is CRNBDIXVCDRXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-14-3-1-2-12(8-14)17(20)19-15-6-7-16(19)10-13(9-15)11-4-5-11/h1-3,8,15-16H,4-7,9-10H2.
What are the key properties of (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 287.79 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 139028979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).