(2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone

C15H19N3O4 — CID 15503276

IUPAC(2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
SMILESCC1(C)N/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)N(O)C1(C)C
InChIInChI=1S/C15H19N3O4/c1-14(2)15(3,4)17(20)13(16-14)9-12(19)10-5-7-11(8-6-10)18(21)22/h5-9,16,20H,1-4H3/b13-9+
InChIKeyCMMYNFNNIJRDLL-UKTHLTGXSA-N
MW305.33 g/mol
LogP2.47
Rot. Bonds3

About (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone

(2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone (PubChem CID 15503276) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
PubChem CID15503276
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
SMILESCC1(C)N/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)N(O)C1(C)C
InChIInChI=1S/C15H19N3O4/c1-14(2)15(3,4)17(20)13(16-14)9-12(19)10-5-7-11(8-6-10)18(21)22/h5-9,16,20H,1-4H3/b13-9+
InChIKeyCMMYNFNNIJRDLL-UKTHLTGXSA-N
XLogP2.47
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
CID 10848916
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60623134
(2Z)-2-(dimethylhydrazinylidene)-1-(4-nitrophenyl)ethanone
CID 6433899
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
4-nitrobenzoate;vanadium
CID 172712620
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone?
The IUPAC name of (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone (CID 15503276) is (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone is CC1(C)N/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)N(O)C1(C)C.
What is the InChIKey of (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone?
The InChIKey is CMMYNFNNIJRDLL-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-14(2)15(3,4)17(20)13(16-14)9-12(19)10-5-7-11(8-6-10)18(21)22/h5-9,16,20H,1-4H3/b13-9+.
What are the key properties of (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone?
(2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone has a molecular weight of 305.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxy-4,4,5,5-tetramethylimidazolidin-2-ylidene)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 15503276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).