2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C15H13N3O5 — CID 59638937

IUPAC2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=C/N=N/c2ccccc2[N+](=O)[O-])C=C(OC)C1=O
InChIInChI=1S/C15H13N3O5/c1-22-13-7-10(8-14(23-2)15(13)19)9-16-17-11-5-3-4-6-12(11)18(20)21/h3-9H,1-2H3/b17-16+
InChIKeyNZVFKPXLGHFPLO-WUKNDPDISA-N
MW315.29 g/mol
LogP3.21
Rot. Bonds5

About 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 59638937) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID59638937
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=C/N=N/c2ccccc2[N+](=O)[O-])C=C(OC)C1=O
InChIInChI=1S/C15H13N3O5/c1-22-13-7-10(8-14(23-2)15(13)19)9-16-17-11-5-3-4-6-12(11)18(20)21/h3-9H,1-2H3/b17-16+
InChIKeyNZVFKPXLGHFPLO-WUKNDPDISA-N
XLogP3.21
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

(2-nitrophenyl)-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;hydrochloride
CID 154734947
chloro-(2-nitrophenyl)diazene
CID 13403227
2,6-dimethyl-4-[(naphthalen-1-yldiazenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 20683540
6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione
CID 23656610
(2-nitrophenyl)-(2-nitropropan-2-yl)diazene
CID 15025181
(Z)-3-hydroxy-2-[(2-nitrophenyl)diazenyl]prop-2-enal
CID 135996780
4-methylsulfonyl-2-[[2-[(2-nitrophenyl)diazenyl]phenyl]diazenyl]phenol
CID 141193213
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 101040624
5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde
CID 160554399
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
2,6-dimethoxy-4-propylidenecyclohexa-2,5-dien-1-one
CID 11084737

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 59638937) is 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is COC1=CC(=C/N=N/c2ccccc2[N+](=O)[O-])C=C(OC)C1=O.
What is the InChIKey of 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is NZVFKPXLGHFPLO-WUKNDPDISA-N. The full InChI is InChI=1S/C15H13N3O5/c1-22-13-7-10(8-14(23-2)15(13)19)9-16-17-11-5-3-4-6-12(11)18(20)21/h3-9H,1-2H3/b17-16+.
What are the key properties of 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 315.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59638937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).