2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide

C18H22N2O3 — CID 5196839

IUPAC2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide
SMILESCC12CCC(C(=CNNC(=O)c3ccccc3O)C1=O)C2(C)C
InChIInChI=1S/C18H22N2O3/c1-17(2)13-8-9-18(17,3)15(22)12(13)10-19-20-16(23)11-6-4-5-7-14(11)21/h4-7,10,13,19,21H,8-9H2,1-3H3,(H,20,23)
InChIKeyXVSVGDUDXXFFJQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.54
Rot. Bonds3

About 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide

2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide (PubChem CID 5196839) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide.

Molecular Properties

Compound Name2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide
PubChem CID5196839
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide
SMILESCC12CCC(C(=CNNC(=O)c3ccccc3O)C1=O)C2(C)C
InChIInChI=1S/C18H22N2O3/c1-17(2)13-8-9-18(17,3)15(22)12(13)10-19-20-16(23)11-6-4-5-7-14(11)21/h4-7,10,13,19,21H,8-9H2,1-3H3,(H,20,23)
InChIKeyXVSVGDUDXXFFJQ-UHFFFAOYSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
CID 2750683
N-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]benzamide
CID 7324825
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide
CID 23310044
N-[4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methylamino]phenyl]acetamide
CID 163054942
(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 90774741
(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one
CID 6157064
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
1,7,7-trimethyl-3-(pyridin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one
CID 54284598
(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102347
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide?
The IUPAC name of 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide (CID 5196839) is 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide.
What is the SMILES notation for 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide?
The canonical SMILES for 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide is CC12CCC(C(=CNNC(=O)c3ccccc3O)C1=O)C2(C)C.
What is the InChIKey of 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide?
The InChIKey is XVSVGDUDXXFFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-17(2)13-8-9-18(17,3)15(22)12(13)10-19-20-16(23)11-6-4-5-7-14(11)21/h4-7,10,13,19,21H,8-9H2,1-3H3,(H,20,23).
What are the key properties of 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide?
2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide has a molecular weight of 314.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide is sourced from PubChem (CID 5196839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).