N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide

C17H22N2O4 — CID 740476

IUPACN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc1OC
InChIInChI=1S/C17H22N2O4/c1-17(2)9-12(8-13(20)10-17)18-19-16(21)11-5-6-14(22-3)15(7-11)23-4/h5-8,18H,9-10H2,1-4H3,(H,19,21)
InChIKeyZTJZAGGAESNMSR-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.21
Rot. Bonds5

About N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide

N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide (PubChem CID 740476) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide
PubChem CID740476
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc1OC
InChIInChI=1S/C17H22N2O4/c1-17(2)9-12(8-13(20)10-17)18-19-16(21)11-5-6-14(22-3)15(7-11)23-4/h5-8,18H,9-10H2,1-4H3,(H,19,21)
InChIKeyZTJZAGGAESNMSR-UHFFFAOYSA-N
XLogP2.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide?
The IUPAC name of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide (CID 740476) is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide.
What is the SMILES notation for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide?
The canonical SMILES for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide is COc1ccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc1OC.
What is the InChIKey of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide?
The InChIKey is ZTJZAGGAESNMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2)9-12(8-13(20)10-17)18-19-16(21)11-5-6-14(22-3)15(7-11)23-4/h5-8,18H,9-10H2,1-4H3,(H,19,21).
What are the key properties of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide?
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide has a molecular weight of 318.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3,4-dimethoxybenzohydrazide is sourced from PubChem (CID 740476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).