5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile

C14H12N2O3 — CID 11470849

IUPAC5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C(=O)C3(CC3)C2C#N)cc1
InChIInChI=1S/C14H12N2O3/c1-19-10-4-2-9(3-5-10)12(17)16-11(8-15)14(6-7-14)13(16)18/h2-5,11H,6-7H2,1H3
InChIKeyCDVVNITXMIJTPP-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.35
Rot. Bonds2

About 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile

5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile (PubChem CID 11470849) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile
PubChem CID11470849
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C(=O)C3(CC3)C2C#N)cc1
InChIInChI=1S/C14H12N2O3/c1-19-10-4-2-9(3-5-10)12(17)16-11(8-15)14(6-7-14)13(16)18/h2-5,11H,6-7H2,1H3
InChIKeyCDVVNITXMIJTPP-UHFFFAOYSA-N
XLogP1.35
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxybenzoyl)-4-oxo-2,3-dihydroquinoline-2-carbonitrile
CID 10425250
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
1-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 37435722
1-(4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79085900
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide
CID 21161957
[3-(dimethylamino)azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 143566015
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
N-(4-cyanocyclohexyl)-4-methoxybenzamide
CID 115270168
2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 28705312
N-[cyano(cyclopropyl)methyl]-4-methoxybenzamide
CID 63820678
3-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclopentane-1-carbonitrile
CID 136537706

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile?
The IUPAC name of 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile (CID 11470849) is 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile.
What is the SMILES notation for 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile?
The canonical SMILES for 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile is COc1ccc(C(=O)N2C(=O)C3(CC3)C2C#N)cc1.
What is the InChIKey of 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile?
The InChIKey is CDVVNITXMIJTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-19-10-4-2-9(3-5-10)12(17)16-11(8-15)14(6-7-14)13(16)18/h2-5,11H,6-7H2,1H3.
What are the key properties of 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile?
5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybenzoyl)-6-oxo-5-azaspiro[2.3]hexane-4-carbonitrile is sourced from PubChem (CID 11470849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).