N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide

C24H26N2O5 — CID 163129711

IUPACN-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide
SMILESCC12CCC(C(=CN(OC(=O)c3ccc([NH+]([O-])O)cc3)c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C24H26N2O5/c1-23(2)20-13-14-24(23,3)21(27)19(20)15-25(17-7-5-4-6-8-17)31-22(28)16-9-11-18(12-10-16)26(29)30/h4-12,15,20,26,29H,13-14H2,1-3H3
InChIKeyFQZVODPNXONPGR-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.58
Rot. Bonds5

About N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide

N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide (PubChem CID 163129711) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide
PubChem CID163129711
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC NameN-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide
SMILESCC12CCC(C(=CN(OC(=O)c3ccc([NH+]([O-])O)cc3)c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C24H26N2O5/c1-23(2)20-13-14-24(23,3)21(27)19(20)15-25(17-7-5-4-6-8-17)31-22(28)16-9-11-18(12-10-16)26(29)30/h4-12,15,20,26,29H,13-14H2,1-3H3
InChIKeyFQZVODPNXONPGR-UHFFFAOYSA-N
XLogP3.58
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate
CID 163129716
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
(1R,3Z,4S)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 51663067
(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158961
N-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]benzamide
CID 7324825
N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
CID 2750683
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide?
The IUPAC name of N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide (CID 163129711) is N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide is CC12CCC(C(=CN(OC(=O)c3ccc([NH+]([O-])O)cc3)c3ccccc3)C1=O)C2(C)C.
What is the InChIKey of N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide?
The InChIKey is FQZVODPNXONPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-23(2)20-13-14-24(23,3)21(27)19(20)15-25(17-7-5-4-6-8-17)31-22(28)16-9-11-18(12-10-16)26(29)30/h4-12,15,20,26,29H,13-14H2,1-3H3.
What are the key properties of N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide?
N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide has a molecular weight of 422.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide is sourced from PubChem (CID 163129711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).