(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C19H15BrN2O6 — CID 1102595

IUPAC(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)[C@H](c2ccc(Br)cc2)C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15BrN2O6/c20-13-5-1-11(2-6-13)16-15(18(25)19(26)21(16)9-10-23)17(24)12-3-7-14(8-4-12)22(27)28/h1-8,16,23-24H,9-10H2/t16-/m1/s1
InChIKeyBACCOOCEQUAPTG-MRXNPFEDSA-N
MW447.24 g/mol
LogP2.77
Rot. Bonds5

About (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1102595) has the molecular formula C19H15BrN2O6 and a molecular weight of 447.24 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1102595
Molecular FormulaC19H15BrN2O6
Molecular Weight447.24 g/mol
Exact Mass446.01
IUPAC Name(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)[C@H](c2ccc(Br)cc2)C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15BrN2O6/c20-13-5-1-11(2-6-13)16-15(18(25)19(26)21(16)9-10-23)17(24)12-3-7-14(8-4-12)22(27)28/h1-8,16,23-24H,9-10H2/t16-/m1/s1
InChIKeyBACCOOCEQUAPTG-MRXNPFEDSA-N
XLogP2.77
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 1102595) is (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(CCO)[C@H](c2ccc(Br)cc2)C1=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is BACCOOCEQUAPTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15BrN2O6/c20-13-5-1-11(2-6-13)16-15(18(25)19(26)21(16)9-10-23)17(24)12-3-7-14(8-4-12)22(27)28/h1-8,16,23-24H,9-10H2/t16-/m1/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 447.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1102595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).