[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate

C14H12N2O6S — CID 6124509

IUPAC[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC1=C(C)/C(=N\OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O
InChIInChI=1S/C14H12N2O6S/c1-9-10(2)14(17)7-6-13(9)15-22-23(20,21)12-5-3-4-11(8-12)16(18)19/h3-8H,1-2H3/b15-13-
InChIKeyLLLPCVGONSHOQM-SQFISAMPSA-N
MW336.33 g/mol
LogP2.13
Rot. Bonds4

About [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate

[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate (PubChem CID 6124509) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
PubChem CID6124509
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
SMILESCC1=C(C)/C(=N\OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O
InChIInChI=1S/C14H12N2O6S/c1-9-10(2)14(17)7-6-13(9)15-22-23(20,21)12-5-3-4-11(8-12)16(18)19/h3-8H,1-2H3/b15-13-
InChIKeyLLLPCVGONSHOQM-SQFISAMPSA-N
XLogP2.13
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'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

[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124500
[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124422
[(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5455714
[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124349
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6527353
silver 3-nitrobenzenesulfonate
CID 139842266
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
3-nitrobenzenesulfonic acid
CID 7387
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The IUPAC name of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate (CID 6124509) is [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The canonical SMILES for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate is CC1=C(C)/C(=N\OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O.
What is the InChIKey of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
The InChIKey is LLLPCVGONSHOQM-SQFISAMPSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-9-10(2)14(17)7-6-13(9)15-22-23(20,21)12-5-3-4-11(8-12)16(18)19/h3-8H,1-2H3/b15-13-.
What are the key properties of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate?
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate has a molecular weight of 336.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate is sourced from PubChem (CID 6124509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).