2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile

C16H18N2O3 — CID 171939716

IUPAC2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
SMILESCOc1cccc(C(=O)C2CC3COCC(C2)N3)c1C#N
InChIInChI=1S/C16H18N2O3/c1-20-15-4-2-3-13(14(15)7-17)16(19)10-5-11-8-21-9-12(6-10)18-11/h2-4,10-12,18H,5-6,8-9H2,1H3
InChIKeyRQMKBYDBYGMJBC-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.52
Rot. Bonds3

About 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile

2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile (PubChem CID 171939716) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
PubChem CID171939716
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
SMILESCOc1cccc(C(=O)C2CC3COCC(C2)N3)c1C#N
InChIInChI=1S/C16H18N2O3/c1-20-15-4-2-3-13(14(15)7-17)16(19)10-5-11-8-21-9-12(6-10)18-11/h2-4,10-12,18H,5-6,8-9H2,1H3
InChIKeyRQMKBYDBYGMJBC-UHFFFAOYSA-N
XLogP1.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-fluoro-2-methoxyphenyl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947320
(3-methoxyphenyl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171944232
(3-methoxy-2-pyridinyl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171943513
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722
(6-methoxypyridazin-3-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171943887
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
8-azabicyclo[3.2.1]octan-3-yl-(4-methoxynaphthalen-1-yl)methanone
CID 171943170
(6-methoxy-5-methyl-3-pyridinyl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171946177
1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile
CID 171948603
[3-(difluoromethyl)phenyl]-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947712
(2-methoxyphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171944243
(4-aminooxolan-3-yl)-(2-fluoro-3-methoxyphenyl)methanone
CID 116587559

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The IUPAC name of 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile (CID 171939716) is 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile.
What is the SMILES notation for 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The canonical SMILES for 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile is COc1cccc(C(=O)C2CC3COCC(C2)N3)c1C#N.
What is the InChIKey of 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
The InChIKey is RQMKBYDBYGMJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-15-4-2-3-13(14(15)7-17)16(19)10-5-11-8-21-9-12(6-10)18-11/h2-4,10-12,18H,5-6,8-9H2,1H3.
What are the key properties of 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile?
2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile is sourced from PubChem (CID 171939716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).