4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide

C17H22N2O3 — CID 4711250

IUPAC4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCc1ccccc1NNC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C17H22N2O3/c1-11-7-5-6-8-12(11)18-19-13(20)17-10-9-16(4,14(21)22-17)15(17,2)3/h5-8,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyCAZLZPORXWAPTG-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.56
Rot. Bonds3

About 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide

4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 4711250) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound Name4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID4711250
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCc1ccccc1NNC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C17H22N2O3/c1-11-7-5-6-8-12(11)18-19-13(20)17-10-9-16(4,14(21)22-17)15(17,2)3/h5-8,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyCAZLZPORXWAPTG-UHFFFAOYSA-N
XLogP2.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide with MolForge

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Related Compounds

2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 2981414
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2972132
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
CID 163125569
(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7082104
N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 19938074
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474
4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2945100
(1R,4S)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 27307651

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide (CID 4711250) is 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide is Cc1ccccc1NNC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is CAZLZPORXWAPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-7-5-6-8-12(11)18-19-13(20)17-10-9-16(4,14(21)22-17)15(17,2)3/h5-8,18H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 302.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 4711250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).