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

C14H17N3O2 — CID 749342

IUPACN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide
SMILESCC1(C)CC(=O)C=C(NNC(=O)c2cccnc2)C1
InChIInChI=1S/C14H17N3O2/c1-14(2)7-11(6-12(18)8-14)16-17-13(19)10-4-3-5-15-9-10/h3-6,9,16H,7-8H2,1-2H3,(H,17,19)
InChIKeyBBXPAYOSKFUHKB-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.59
Rot. Bonds3

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

N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide (PubChem CID 749342) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide
PubChem CID749342
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide
SMILESCC1(C)CC(=O)C=C(NNC(=O)c2cccnc2)C1
InChIInChI=1S/C14H17N3O2/c1-14(2)7-11(6-12(18)8-14)16-17-13(19)10-4-3-5-15-9-10/h3-6,9,16H,7-8H2,1-2H3,(H,17,19)
InChIKeyBBXPAYOSKFUHKB-UHFFFAOYSA-N
XLogP1.59
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.59
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)pyridine-3-carbohydrazide?
The IUPAC name of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide (CID 749342) is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide?
The canonical SMILES for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide is CC1(C)CC(=O)C=C(NNC(=O)c2cccnc2)C1.
What is the InChIKey of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide?
The InChIKey is BBXPAYOSKFUHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2)7-11(6-12(18)8-14)16-17-13(19)10-4-3-5-15-9-10/h3-6,9,16H,7-8H2,1-2H3,(H,17,19).
What are the key properties of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide?
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyridine-3-carbohydrazide has a molecular weight of 259.31 g/mol, XLogP of 1.59, 3 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)pyridine-3-carbohydrazide is sourced from PubChem (CID 749342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).