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

C15H11ClN2O5 — CID 98070428

IUPAC(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12
InChIInChI=1S/C15H11ClN2O5/c1-15-5-4-10(23-15)11-12(15)14(20)17(13(11)19)8-3-2-7(16)6-9(8)18(21)22/h2-6,10-12H,1H3/t10-,11+,12+,15-/m0/s1
InChIKeyYSONTOHIUUJOAN-YFCNSXCBSA-N
MW334.72 g/mol
LogP2.08
Rot. Bonds2

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

(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 98070428) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID98070428
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12
InChIInChI=1S/C15H11ClN2O5/c1-15-5-4-10(23-15)11-12(15)14(20)17(13(11)19)8-3-2-7(16)6-9(8)18(21)22/h2-6,10-12H,1H3/t10-,11+,12+,15-/m0/s1
InChIKeyYSONTOHIUUJOAN-YFCNSXCBSA-N
XLogP2.08
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 52.08
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

(3aS,4R,7S,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763690
(3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 18555498
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897681
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11860421
2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2856238
(15R,19S)-17-(4-chloro-2-nitrophenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40843937
(1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7471496
(1S,2R,6R,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18555587
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98068470
[[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126337094

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 98070428) is (3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YSONTOHIUUJOAN-YFCNSXCBSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c1-15-5-4-10(23-15)11-12(15)14(20)17(13(11)19)8-3-2-7(16)6-9(8)18(21)22/h2-6,10-12H,1H3/t10-,11+,12+,15-/m0/s1.
What are the key properties of (3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 334.72 g/mol, XLogP of 2.08, 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)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98070428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).