(6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane

C25H35N5O4 — CID 172959457

IUPAC(6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane
SMILESCC.CC.CC.C[N+](=O)[O-].O=c1cc/c(=N\Nc2ccccc2)c(=O)c1=NNc1ccccc1
InChIInChI=1S/C18H14N4O2.3C2H6.CH3NO2/c23-16-12-11-15(21-19-13-7-3-1-4-8-13)18(24)17(16)22-20-14-9-5-2-6-10-14;3*1-2;1-2(3)4/h1-12,19-20H;3*1-2H3;1H3/b21-15+,22-17?;;;;
InChIKeyWODCZZPLCNYZMB-BIDWNZRMSA-N
MW469.59 g/mol
LogP4.11
Rot. Bonds4

About (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane

(6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane (PubChem CID 172959457) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane.

Molecular Properties

Compound Name(6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane
PubChem CID172959457
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name(6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane
SMILESCC.CC.CC.C[N+](=O)[O-].O=c1cc/c(=N\Nc2ccccc2)c(=O)c1=NNc1ccccc1
InChIInChI=1S/C18H14N4O2.3C2H6.CH3NO2/c23-16-12-11-15(21-19-13-7-3-1-4-8-13)18(24)17(16)22-20-14-9-5-2-6-10-14;3*1-2;1-2(3)4/h1-12,19-20H;3*1-2H3;1H3/b21-15+,22-17?;;;;
InChIKeyWODCZZPLCNYZMB-BIDWNZRMSA-N
XLogP4.11
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 6366478
4-[(2E)-2-[(5E)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 58321341
sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 91617503
sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 6366306
disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170846787
4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 57356284
2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate
CID 165363230
disodium;4-[(2E)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate
CID 71773123
disodium;3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)hydrazinylidene]-6-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxonaphthalene-2-sulfonate
CID 57357055
5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid
CID 58810932
trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 146678157
disodium;3-nitro-5-[(2Z)-2-[7-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-4-oxidobenzenesulfonate
CID 170847378

Frequently Asked Questions

What is the IUPAC name of (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane?
The IUPAC name of (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane (CID 172959457) is (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane.
What is the SMILES notation for (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane?
The canonical SMILES for (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane is CC.CC.CC.C[N+](=O)[O-].O=c1cc/c(=N\Nc2ccccc2)c(=O)c1=NNc1ccccc1.
What is the InChIKey of (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane?
The InChIKey is WODCZZPLCNYZMB-BIDWNZRMSA-N. The full InChI is InChI=1S/C18H14N4O2.3C2H6.CH3NO2/c23-16-12-11-15(21-19-13-7-3-1-4-8-13)18(24)17(16)22-20-14-9-5-2-6-10-14;3*1-2;1-2(3)4/h1-12,19-20H;3*1-2H3;1H3/b21-15+,22-17?;;;;.
What are the key properties of (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane?
(6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane has a molecular weight of 469.59 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,6-bis(phenylhydrazinylidene)cyclohex-4-ene-1,3-dione;ethane;nitromethane is sourced from PubChem (CID 172959457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).