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

C16H20N2O3 — CID 781779

IUPACN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide
SMILESCOc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H20N2O3/c1-16(2)9-12(8-13(19)10-16)17-18-15(20)11-5-4-6-14(7-11)21-3/h4-8,17H,9-10H2,1-3H3,(H,18,20)
InChIKeyOZKPPDOMVVNNIC-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.20
Rot. Bonds4

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

N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide (PubChem CID 781779) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide
PubChem CID781779
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide
SMILESCOc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H20N2O3/c1-16(2)9-12(8-13(19)10-16)17-18-15(20)11-5-4-6-14(7-11)21-3/h4-8,17H,9-10H2,1-3H3,(H,18,20)
InChIKeyOZKPPDOMVVNNIC-UHFFFAOYSA-N
XLogP2.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxybenzohydrazide?
The IUPAC name of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide (CID 781779) is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide.
What is the SMILES notation for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide?
The canonical SMILES for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide is COc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1.
What is the InChIKey of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide?
The InChIKey is OZKPPDOMVVNNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2)9-12(8-13(19)10-16)17-18-15(20)11-5-4-6-14(7-11)21-3/h4-8,17H,9-10H2,1-3H3,(H,18,20).
What are the key properties of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide?
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide has a molecular weight of 288.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-methoxybenzohydrazide is sourced from PubChem (CID 781779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).