(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H16N2O5 — CID 98067980

IUPAC(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C)C=C[C@]3(C)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-9-4-5-10(11(8-9)19(22)23)18-14(20)12-13(15(18)21)17(3)7-6-16(12,2)24-17/h4-8,12-13H,1-3H3/t12-,13-,16+,17+/m1/s1
InChIKeyFAJXRCJOTANMSV-OMNBBPDLSA-N
MW328.32 g/mol
LogP2.13
Rot. Bonds2

About (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98067980) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98067980
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C)C=C[C@]3(C)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-9-4-5-10(11(8-9)19(22)23)18-14(20)12-13(15(18)21)17(3)7-6-16(12,2)24-17/h4-8,12-13H,1-3H3/t12-,13-,16+,17+/m1/s1
InChIKeyFAJXRCJOTANMSV-OMNBBPDLSA-N
XLogP2.13
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
(3aS,4R,7R,7aR)-2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99733058
(3aS,4S,7R,7aR)-4,7-dimethyl-2-(2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7127334
(3aR,4R,7S,7aR)-2-(2-chloro-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98593152
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3823254
(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874593
(15S,19R)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874594
(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070450
(3aS,4R,7S,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763690
(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070428
(1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198569

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 98067980) is (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C)C=C[C@]3(C)O2)c([N+](=O)[O-])c1.
What is the InChIKey of (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is FAJXRCJOTANMSV-OMNBBPDLSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-4-5-10(11(8-9)19(22)23)18-14(20)12-13(15(18)21)17(3)7-6-16(12,2)24-17/h4-8,12-13H,1-3H3/t12-,13-,16+,17+/m1/s1.
What are the key properties of (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 328.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98067980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).