2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

C18H22N4O6 — CID 5378283

IUPAC2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC=C(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H22N4O6/c1-11-5-6-13(18(3,4)28-12(2)23)9-16(11)20-19-15-8-7-14(21(24)25)10-17(15)22(26)27/h5,7-8,10,13,19H,6,9H2,1-4H3/b20-16-
InChIKeyQGGWWWXVPMEXLA-SILNSSARSA-N
MW390.40 g/mol
LogP3.97
Rot. Bonds6

About 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate (PubChem CID 5378283) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
PubChem CID5378283
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC=C(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H22N4O6/c1-11-5-6-13(18(3,4)28-12(2)23)9-16(11)20-19-15-8-7-14(21(24)25)10-17(15)22(26)27/h5,7-8,10,13,19H,6,9H2,1-4H3/b20-16-
InChIKeyQGGWWWXVPMEXLA-SILNSSARSA-N
XLogP3.97
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
CID 21159418
N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
CID 3112322
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
CID 5149855
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
CID 10874466
N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline
CID 51717850
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159274
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445
2,4-dinitro-N-[(3,3,6,8-tetramethyl-2,4-dihydronaphthalen-1-ylidene)amino]aniline
CID 2796412

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The IUPAC name of 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate (CID 5378283) is 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate is CC(=O)OC(C)(C)C1CC=C(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The InChIKey is QGGWWWXVPMEXLA-SILNSSARSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-11-5-6-13(18(3,4)28-12(2)23)9-16(11)20-19-15-8-7-14(21(24)25)10-17(15)22(26)27/h5,7-8,10,13,19H,6,9H2,1-4H3/b20-16-.
What are the key properties of 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate has a molecular weight of 390.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate is sourced from PubChem (CID 5378283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).