methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate

C18H17N3O5 — CID 23266805

IUPACmethyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)/C(CC(=O)c1ccccc1)=N\N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c1-20(14-8-10-15(11-9-14)21(24)25)19-16(18(23)26-2)12-17(22)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b19-16-
InChIKeyOIOMHFUXFHTKBN-MNDPQUGUSA-N
MW355.35 g/mol
LogP2.83
Rot. Bonds7

About methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate

methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate (PubChem CID 23266805) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate
PubChem CID23266805
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Namemethyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)/C(CC(=O)c1ccccc1)=N\N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c1-20(14-8-10-15(11-9-14)21(24)25)19-16(18(23)26-2)12-17(22)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b19-16-
InChIKeyOIOMHFUXFHTKBN-MNDPQUGUSA-N
XLogP2.83
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-methyl-4-nitro-N-phenylaniline
CID 11287619
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
3-[(4-nitrophenyl)hydrazinylidene]-1,3-diphenylpropan-1-one
CID 4509710
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
CID 101412888
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
methyl 2-imino-2-(4-nitrophenyl)acetate
CID 130389033
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
CID 68807753
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate (CID 23266805) is methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate is COC(=O)/C(CC(=O)c1ccccc1)=N\N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate?
The InChIKey is OIOMHFUXFHTKBN-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-20(14-8-10-15(11-9-14)21(24)25)19-16(18(23)26-2)12-17(22)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b19-16-.
What are the key properties of methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate?
methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate has a molecular weight of 355.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 23266805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).