(1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H15ClN2O5 — CID 2215093

IUPAC(1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1
InChIInChI=1S/C24H15ClN2O5/c25-16-9-10-19-18(12-16)22(28)20-21(15-7-4-8-17(11-15)27(30)31)26(24(29)23(20)32-19)13-14-5-2-1-3-6-14/h1-12,21H,13H2/t21-/m0/s1
InChIKeySLQHCPKKPQQZRS-NRFANRHFSA-N
MW446.85 g/mol
LogP5.10
Rot. Bonds4

About (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2215093) has the molecular formula C24H15ClN2O5 and a molecular weight of 446.85 g/mol. Its IUPAC name is (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2215093
Molecular FormulaC24H15ClN2O5
Molecular Weight446.85 g/mol
Exact Mass446.07
IUPAC Name(1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1
InChIInChI=1S/C24H15ClN2O5/c25-16-9-10-19-18(12-16)22(28)20-21(15-7-4-8-17(11-15)27(30)31)26(24(29)23(20)32-19)13-14-5-2-1-3-6-14/h1-12,21H,13H2/t21-/m0/s1
InChIKeySLQHCPKKPQQZRS-NRFANRHFSA-N
XLogP5.10
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.85
LogP ≤ 55.10
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2215093) is (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1.
What is the InChIKey of (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SLQHCPKKPQQZRS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H15ClN2O5/c25-16-9-10-19-18(12-16)22(28)20-21(15-7-4-8-17(11-15)27(30)31)26(24(29)23(20)32-19)13-14-5-2-1-3-6-14/h1-12,21H,13H2/t21-/m0/s1.
What are the key properties of (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 446.85 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzyl-7-chloro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2215093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).