(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C15H11ClN2O6 — CID 18555493

IUPAC(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11ClN2O6/c16-8-2-1-7(18(22)23)5-9(8)17-13(20)11-10-3-4-15(6-19,24-10)12(11)14(17)21/h1-5,10-12,19H,6H2/t10-,11-,12-,15+/m0/s1
InChIKeyUXJGOYNFVIBXTM-JUFZMCDQSA-N
MW350.71 g/mol
LogP1.05
Rot. Bonds3

About (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 18555493) has the molecular formula C15H11ClN2O6 and a molecular weight of 350.71 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID18555493
Molecular FormulaC15H11ClN2O6
Molecular Weight350.71 g/mol
Exact Mass350.03
IUPAC Name(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11ClN2O6/c16-8-2-1-7(18(22)23)5-9(8)17-13(20)11-10-3-4-15(6-19,24-10)12(11)14(17)21/h1-5,10-12,19H,6H2/t10-,11-,12-,15+/m0/s1
InChIKeyUXJGOYNFVIBXTM-JUFZMCDQSA-N
XLogP1.05
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,4S,7R,7aR)-7-(hydroxymethyl)-2-(2-methyl-5-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811421
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
2-(2-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5027397
(3aR,4R,7S,7aR)-2-(2-chloro-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98593152
(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99734623
5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 23307006
(3aS,4S,7S,7aR)-2-(3-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070496
(3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99724011
7-(hydroxymethyl)-2-(2-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2898524
(1S,2R,6S,7S)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069171
(1R,2R,6S,7R)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198189
[4-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
CID 126066101

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 18555493) is (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UXJGOYNFVIBXTM-JUFZMCDQSA-N. The full InChI is InChI=1S/C15H11ClN2O6/c16-8-2-1-7(18(22)23)5-9(8)17-13(20)11-10-3-4-15(6-19,24-10)12(11)14(17)21/h1-5,10-12,19H,6H2/t10-,11-,12-,15+/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 350.71 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 18555493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).