3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile

C15H15ClN2O — CID 63763140

IUPAC3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2C3CCC2CC(Cl)C3)c1
InChIInChI=1S/C15H15ClN2O/c16-12-7-13-4-5-14(8-12)18(13)15(19)11-3-1-2-10(6-11)9-17/h1-3,6,12-14H,4-5,7-8H2
InChIKeyRMMYKPHBMSANSA-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.93
Rot. Bonds1

About 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile

3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile (PubChem CID 63763140) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
PubChem CID63763140
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2C3CCC2CC(Cl)C3)c1
InChIInChI=1S/C15H15ClN2O/c16-12-7-13-4-5-14(8-12)18(13)15(19)11-3-1-2-10(6-11)9-17/h1-3,6,12-14H,4-5,7-8H2
InChIKeyRMMYKPHBMSANSA-UHFFFAOYSA-N
XLogP2.93
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63762536
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 131639100
3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile
CID 90627106
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide
CID 67276159
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-hydroxyphenyl)methanone
CID 63763664
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile?
The IUPAC name of 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile (CID 63763140) is 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile.
What is the SMILES notation for 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile?
The canonical SMILES for 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2C3CCC2CC(Cl)C3)c1.
What is the InChIKey of 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile?
The InChIKey is RMMYKPHBMSANSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c16-12-7-13-4-5-14(8-12)18(13)15(19)11-3-1-2-10(6-11)9-17/h1-3,6,12-14H,4-5,7-8H2.
What are the key properties of 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile?
3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile has a molecular weight of 274.75 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile is sourced from PubChem (CID 63763140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).