4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile

C16H18N2O2 — CID 171939722

IUPAC4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
SMILESCOc1cc(C(=O)C2CC3CCC(C2)N3)ccc1C#N
InChIInChI=1S/C16H18N2O2/c1-20-15-8-10(2-3-11(15)9-17)16(19)12-6-13-4-5-14(7-12)18-13/h2-3,8,12-14,18H,4-7H2,1H3
InChIKeyUMMMWNWZMZDGDV-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.28
Rot. Bonds3

About 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile

4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile (PubChem CID 171939722) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
PubChem CID171939722
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
SMILESCOc1cc(C(=O)C2CC3CCC(C2)N3)ccc1C#N
InChIInChI=1S/C16H18N2O2/c1-20-15-8-10(2-3-11(15)9-17)16(19)12-6-13-4-5-14(7-12)18-13/h2-3,8,12-14,18H,4-7H2,1H3
InChIKeyUMMMWNWZMZDGDV-UHFFFAOYSA-N
XLogP2.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-azabicyclo[3.2.1]octan-3-yl-[3-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171942745
4-cyano-3-methoxybenzoyl chloride
CID 45081742
2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171939780
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939735
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
8-azabicyclo[3.2.1]octan-3-yl-(2-methoxy-4-methylphenyl)methanone
CID 171947080
9-azabicyclo[3.3.1]nonan-3-yl-(2-methoxy-4-pyridinyl)methanone
CID 171943405
2-(8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-3-carbonitrile
CID 171944017
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
CID 171939743
8-azabicyclo[3.2.1]octan-3-yl-(3,5-dimethylphenyl)methanone
CID 171944750

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile (CID 171939722) is 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile is COc1cc(C(=O)C2CC3CCC(C2)N3)ccc1C#N.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile?
The InChIKey is UMMMWNWZMZDGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-20-15-8-10(2-3-11(15)9-17)16(19)12-6-13-4-5-14(7-12)18-13/h2-3,8,12-14,18H,4-7H2,1H3.
What are the key properties of 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile?
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile is sourced from PubChem (CID 171939722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).