8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C21H18N2O4 — CID 162442230

IUPAC8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1cc3ccccc3oc1=O)C2
InChIInChI=1S/C21H18N2O4/c1-20(2)10-21(8-14(9-22)17(20)24)11-23(12-21)18(25)15-7-13-5-3-4-6-16(13)27-19(15)26/h3-8H,10-12H2,1-2H3
InChIKeyRKWONQPASCCUDG-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.68
Rot. Bonds1

About 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile

8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162442230) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162442230
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1cc3ccccc3oc1=O)C2
InChIInChI=1S/C21H18N2O4/c1-20(2)10-21(8-14(9-22)17(20)24)11-23(12-21)18(25)15-7-13-5-3-4-6-16(13)27-19(15)26/h3-8H,10-12H2,1-2H3
InChIKeyRKWONQPASCCUDG-UHFFFAOYSA-N
XLogP2.68
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-8,8-dimethyl-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-en-7-one
CID 166946107
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 169023889
2-(3-fluoro-6-methylpyridine-2-carbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442435
2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162441970
2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442222
2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441868
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
(5S)-9,9-dimethyl-8-oxo-2-[2-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023931

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162442230) is 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1cc3ccccc3oc1=O)C2.
What is the InChIKey of 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is RKWONQPASCCUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-20(2)10-21(8-14(9-22)17(20)24)11-23(12-21)18(25)15-7-13-5-3-4-6-16(13)27-19(15)26/h3-8H,10-12H2,1-2H3.
What are the key properties of 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 362.39 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162442230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).