3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile

C13H10N2O3 — CID 98211832

IUPAC3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2C(=O)O3)c1
InChIInChI=1S/C13H10N2O3/c14-6-8-2-1-3-9(4-8)12(16)15-7-10-5-11(15)13(17)18-10/h1-4,10-11H,5,7H2/t10-,11+/m1/s1
InChIKeyFIVLGVUHUAVHLM-MNOVXSKESA-N
MW242.23 g/mol
LogP0.70
Rot. Bonds1

About 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile

3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile (PubChem CID 98211832) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile
PubChem CID98211832
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2C(=O)O3)c1
InChIInChI=1S/C13H10N2O3/c14-6-8-2-1-3-9(4-8)12(16)15-7-10-5-11(15)13(17)18-10/h1-4,10-11H,5,7H2/t10-,11+/m1/s1
InChIKeyFIVLGVUHUAVHLM-MNOVXSKESA-N
XLogP0.70
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile with MolForge

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Related Compounds

(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985306
(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211837
5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
(1R,4R)-5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985316
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985334
3-(2-phenyl-1,3-oxazolidine-3-carbonyl)benzonitrile
CID 110740315
3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile
CID 60645396
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 47176526

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile?
The IUPAC name of 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile (CID 98211832) is 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2C(=O)O3)c1.
What is the InChIKey of 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile?
The InChIKey is FIVLGVUHUAVHLM-MNOVXSKESA-N. The full InChI is InChI=1S/C13H10N2O3/c14-6-8-2-1-3-9(4-8)12(16)15-7-10-5-11(15)13(17)18-10/h1-4,10-11H,5,7H2/t10-,11+/m1/s1.
What are the key properties of 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile?
3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile has a molecular weight of 242.23 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]benzonitrile is sourced from PubChem (CID 98211832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).