(3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H10Cl2N2O5 — CID 2188701

IUPAC(3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1cc([N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C14H10Cl2N2O5/c15-6-1-2-8-9(3-6)14(21)17(13(8)20)11-5-7(18(22)23)4-10(16)12(11)19/h1,4-5,8-9,19H,2-3H2/t8-,9+/m1/s1
InChIKeyDZTFGCJGJWKJHR-BDAKNGLRSA-N
MW357.15 g/mol
LogP2.98
Rot. Bonds2

About (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2188701) has the molecular formula C14H10Cl2N2O5 and a molecular weight of 357.15 g/mol. Its IUPAC name is (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2188701
Molecular FormulaC14H10Cl2N2O5
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC Name(3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1cc([N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C14H10Cl2N2O5/c15-6-1-2-8-9(3-6)14(21)17(13(8)20)11-5-7(18(22)23)4-10(16)12(11)19/h1,4-5,8-9,19H,2-3H2/t8-,9+/m1/s1
InChIKeyDZTFGCJGJWKJHR-BDAKNGLRSA-N
XLogP2.98
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2188701) is (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1cc([N+](=O)[O-])cc(Cl)c1O.
What is the InChIKey of (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DZTFGCJGJWKJHR-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H10Cl2N2O5/c15-6-1-2-8-9(3-6)14(21)17(13(8)20)11-5-7(18(22)23)4-10(16)12(11)19/h1,4-5,8-9,19H,2-3H2/t8-,9+/m1/s1.
What are the key properties of (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 357.15 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2188701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).