(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C15H22N2O3 — CID 112723744

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1=NNC(=O)CC1)C2
InChIInChI=1S/C15H22N2O3/c1-14(2)9-6-7-15(14,3)11(8-9)20-13(19)10-4-5-12(18)17-16-10/h9,11H,4-8H2,1-3H3,(H,17,18)
InChIKeyZHWFAHSCBIFSPD-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.01
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 112723744) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID112723744
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1=NNC(=O)CC1)C2
InChIInChI=1S/C15H22N2O3/c1-14(2)9-6-7-15(14,3)11(8-9)20-13(19)10-4-5-12(18)17-16-10/h9,11H,4-8H2,1-3H3,(H,17,18)
InChIKeyZHWFAHSCBIFSPD-UHFFFAOYSA-N
XLogP2.01
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 112723744) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1=NNC(=O)CC1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is ZHWFAHSCBIFSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-14(2)9-6-7-15(14,3)11(8-9)20-13(19)10-4-5-12(18)17-16-10/h9,11H,4-8H2,1-3H3,(H,17,18).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 112723744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).