[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate

C16H14N4O7 — CID 4506105

IUPAC[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(C)=O
InChIInChI=1S/C16H14N4O7/c1-10(21)27-15-6-3-11(7-16(15)26-2)9-17-18-13-5-4-12(19(22)23)8-14(13)20(24)25/h3-9,18H,1-2H3
InChIKeyYUJVVIIATUFOBU-UHFFFAOYSA-N
MW374.31 g/mol
LogP2.88
Rot. Bonds7

About [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 4506105) has the molecular formula C16H14N4O7 and a molecular weight of 374.31 g/mol. Its IUPAC name is [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID4506105
Molecular FormulaC16H14N4O7
Molecular Weight374.31 g/mol
Exact Mass374.09
IUPAC Name[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(C)=O
InChIInChI=1S/C16H14N4O7/c1-10(21)27-15-6-3-11(7-16(15)26-2)9-17-18-13-5-4-12(19(22)23)8-14(13)20(24)25/h3-9,18H,1-2H3
InChIKeyYUJVVIIATUFOBU-UHFFFAOYSA-N
XLogP2.88
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
CID 6264604
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584
2-[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126013668
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990

Frequently Asked Questions

What is the IUPAC name of [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 4506105) is [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(C)=O.
What is the InChIKey of [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is YUJVVIIATUFOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O7/c1-10(21)27-15-6-3-11(7-16(15)26-2)9-17-18-13-5-4-12(19(22)23)8-14(13)20(24)25/h3-9,18H,1-2H3.
What are the key properties of [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 374.31 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 4506105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).