2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one

C17H21N3O4 — CID 146459274

IUPAC2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C17H21N3O4/c1-19(2)8-7-18-11-15-16(21)9-13(10-17(15)22)12-3-5-14(6-4-12)20(23)24/h3-6,11,13,21H,7-10H2,1-2H3/b18-11+
InChIKeyLMDGAZJYUQZVCY-WOJGMQOQSA-N
MW331.37 g/mol
LogP2.49
Rot. Bonds6

About 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one

2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one (PubChem CID 146459274) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
PubChem CID146459274
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C17H21N3O4/c1-19(2)8-7-18-11-15-16(21)9-13(10-17(15)22)12-3-5-14(6-4-12)20(23)24/h3-6,11,13,21H,7-10H2,1-2H3/b18-11+
InChIKeyLMDGAZJYUQZVCY-WOJGMQOQSA-N
XLogP2.49
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459601
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 135815804
2-[(2-ethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411570
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride
CID 135964747
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate
CID 137279005
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
7-(4-methylphenyl)-4-(4-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063732
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5345472

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one (CID 146459274) is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one is CN(C)CC/N=C/C1=C(O)CC(c2ccc([N+](=O)[O-])cc2)CC1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one?
The InChIKey is LMDGAZJYUQZVCY-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-19(2)8-7-18-11-15-16(21)9-13(10-17(15)22)12-3-5-14(6-4-12)20(23)24/h3-6,11,13,21H,7-10H2,1-2H3/b18-11+.
What are the key properties of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one?
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one has a molecular weight of 331.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 146459274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).