5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate

C14H16N3O4- — CID 163159254

IUPAC5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(NNc2cccc([N+](=O)[O-])c2)=C([O-])C1
InChIInChI=1S/C14H17N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-4-3-5-10(6-9)17(20)21/h3-6,15-16,18H,7-8H2,1-2H3/p-1
InChIKeyBMOPUXJGEJBJMO-UHFFFAOYSA-M
MW290.30 g/mol
LogP1.47
Rot. Bonds4

About 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate

5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate (PubChem CID 163159254) has the molecular formula C14H16N3O4- and a molecular weight of 290.30 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate
PubChem CID163159254
Molecular FormulaC14H16N3O4-
Molecular Weight290.30 g/mol
Exact Mass290.11
IUPAC Name5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(NNc2cccc([N+](=O)[O-])c2)=C([O-])C1
InChIInChI=1S/C14H17N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-4-3-5-10(6-9)17(20)21/h3-6,15-16,18H,7-8H2,1-2H3/p-1
InChIKeyBMOPUXJGEJBJMO-UHFFFAOYSA-M
XLogP1.47
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate?
The IUPAC name of 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate (CID 163159254) is 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate.
What is the SMILES notation for 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate?
The canonical SMILES for 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C(NNc2cccc([N+](=O)[O-])c2)=C([O-])C1.
What is the InChIKey of 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate?
The InChIKey is BMOPUXJGEJBJMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-4-3-5-10(6-9)17(20)21/h3-6,15-16,18H,7-8H2,1-2H3/p-1.
What are the key properties of 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate?
5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate has a molecular weight of 290.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate is sourced from PubChem (CID 163159254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).