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

C17H20N2O4 — CID 2981414

IUPACN'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccccc3)(OC1=O)C2(C)C
InChIInChI=1S/C17H20N2O4/c1-15(2)16(3)9-10-17(15,23-14(16)22)13(21)19-18-12(20)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyCHTLQIFQGUUKDT-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.57
Rot. Bonds2

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

N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 2981414) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound NameN'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID2981414
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC NameN'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccccc3)(OC1=O)C2(C)C
InChIInChI=1S/C17H20N2O4/c1-15(2)16(3)9-10-17(15,23-14(16)22)13(21)19-18-12(20)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyCHTLQIFQGUUKDT-UHFFFAOYSA-N
XLogP1.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.57
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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Related Compounds

N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 2975449
N'-(4-bromobenzoyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 4632085
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 4711250
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2972132
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242

Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide (CID 2981414) is N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)c3ccccc3)(OC1=O)C2(C)C.
What is the InChIKey of N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is CHTLQIFQGUUKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-15(2)16(3)9-10-17(15,23-14(16)22)13(21)19-18-12(20)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 316.36 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 2981414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).