[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C21H16N4O6 — CID 94844462

IUPAC[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H16N4O6/c1-14-2-6-16(7-3-14)21(26)31-18-9-4-15(5-10-18)13-22-23-19-11-8-17(24(27)28)12-20(19)25(29)30/h2-13,23H,1H3/b22-13-
InChIKeyHYLCDCWRIWABHF-XKZIYDEJSA-N
MW420.38 g/mol
LogP4.48
Rot. Bonds7

About [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 94844462) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID94844462
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC Name[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H16N4O6/c1-14-2-6-16(7-3-14)21(26)31-18-9-4-15(5-10-18)13-22-23-19-11-8-17(24(27)28)12-20(19)25(29)30/h2-13,23H,1H3/b22-13-
InChIKeyHYLCDCWRIWABHF-XKZIYDEJSA-N
XLogP4.48
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.48
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3876384
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370898
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
[4-[[[2-(2,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3562143
[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126013868
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 19661644
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126077216

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 94844462) is [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is HYLCDCWRIWABHF-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H16N4O6/c1-14-2-6-16(7-3-14)21(26)31-18-9-4-15(5-10-18)13-22-23-19-11-8-17(24(27)28)12-20(19)25(29)30/h2-13,23H,1H3/b22-13-.
What are the key properties of [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 420.38 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 94844462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).