4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H16N2O3 — CID 6370616

IUPAC4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC/C(=N/O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C17H16N2O3/c1-9(18-22)10-4-6-13(7-5-10)19-16(20)14-11-2-3-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,22H,8H2,1H3/b18-9-
InChIKeyQIAUZMVDMHVOGB-NVMNQCDNSA-N
MW296.33 g/mol
LogP2.20
Rot. Bonds2

About 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6370616) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6370616
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC/C(=N/O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C17H16N2O3/c1-9(18-22)10-4-6-13(7-5-10)19-16(20)14-11-2-3-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,22H,8H2,1H3/b18-9-
InChIKeyQIAUZMVDMHVOGB-NVMNQCDNSA-N
XLogP2.20
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Stk246934
CID 300678
2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 652536
2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 653789
4'-(4-Methylphenyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione
CID 2832419
5-Chloro-2-{4-[(1E)-1-(hydroxyimino)ethyl]phenyl}-2,3,3A,4,7,7A-hexahydro-1H-isoindole-1,3-dione
CID 5867260
(2S,6R)-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44389124
1,7,8,9,10,10-hexachloro-4-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168282311
2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 168296186
2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 652379
2-(2,3-dihydro-1H-inden-5-yl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3241655
2-(3,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3242877
4-(4-Ethylphenyl)-10-(1-methylethylidene)-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione
CID 4141666

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6370616) is 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C/C(=N/O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QIAUZMVDMHVOGB-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-9(18-22)10-4-6-13(7-5-10)19-16(20)14-11-2-3-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,22H,8H2,1H3/b18-9-.
What are the key properties of 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 296.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6370616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).