(3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H18N2O3 — CID 7659268

IUPAC(3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC/C(=N/O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C16H18N2O3/c1-10(17-21)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h6-9,13-14,21H,2-5H2,1H3/b17-10-/t13-,14-/m0/s1
InChIKeyFHCPXEHVSPVQGH-VXSPAKRUSA-N
MW286.33 g/mol
LogP2.56
Rot. Bonds2

About (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7659268) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7659268
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC/C(=N/O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C16H18N2O3/c1-10(17-21)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h6-9,13-14,21H,2-5H2,1H3/b17-10-/t13-,14-/m0/s1
InChIKeyFHCPXEHVSPVQGH-VXSPAKRUSA-N
XLogP2.56
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(3aR,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7659267
N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide
CID 7227666
(3aR,7aR)-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7035661
(3aR,7aR)-2-[4-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766153
1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
CID 4124115
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]pyrrole-2,5-dione
CID 6015796
propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179450
propan-2-yl 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179451
(3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124526412
4-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4191707
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
2-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 88660154

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7659268) is (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C/C(=N/O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FHCPXEHVSPVQGH-VXSPAKRUSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10(17-21)11-6-8-12(9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h6-9,13-14,21H,2-5H2,1H3/b17-10-/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 286.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7659268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).