1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C18H21N3O5 — CID 7850126

IUPAC1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-12-6-7-13(10-14(12)21(25)26)15(22)11-20-16(23)18(19(2)17(20)24)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyCPKNLPOSVNHDRO-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.68
Rot. Bonds4

About 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 7850126) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID7850126
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-12-6-7-13(10-14(12)21(25)26)15(22)11-20-16(23)18(19(2)17(20)24)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyCPKNLPOSVNHDRO-UHFFFAOYSA-N
XLogP2.68
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170025
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 18118427
N-(2,5-dimethylphenyl)-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7850304
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7850113
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
3-[2-(azetidin-1-yl)-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 127271628
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209641
N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
CID 119404442
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(5R)-5-[(2-methoxyphenyl)methyl]-5-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 7565766

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 7850126) is 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1ccc(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is CPKNLPOSVNHDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-12-6-7-13(10-14(12)21(25)26)15(22)11-20-16(23)18(19(2)17(20)24)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 359.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 7850126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).