(4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone

C22H22N2O9 — CID 118987421

IUPAC(4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone
SMILESCOc1cc(C(=O)C2=C(c3cc(OC)c(OC)cc3[N+](=O)[O-])CCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H22N2O9/c1-30-18-8-14(16(23(26)27)10-20(18)32-3)12-6-5-7-13(12)22(25)15-9-19(31-2)21(33-4)11-17(15)24(28)29/h8-11H,5-7H2,1-4H3
InChIKeyJEZWPBDUYDWVSZ-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.36
Rot. Bonds9

About (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone

(4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone (PubChem CID 118987421) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone
PubChem CID118987421
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone
SMILESCOc1cc(C(=O)C2=C(c3cc(OC)c(OC)cc3[N+](=O)[O-])CCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H22N2O9/c1-30-18-8-14(16(23(26)27)10-20(18)32-3)12-6-5-7-13(12)22(25)15-9-19(31-2)21(33-4)11-17(15)24(28)29/h8-11H,5-7H2,1-4H3
InChIKeyJEZWPBDUYDWVSZ-UHFFFAOYSA-N
XLogP4.36
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone (CID 118987421) is (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone is COc1cc(C(=O)C2=C(c3cc(OC)c(OC)cc3[N+](=O)[O-])CCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone?
The InChIKey is JEZWPBDUYDWVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O9/c1-30-18-8-14(16(23(26)27)10-20(18)32-3)12-6-5-7-13(12)22(25)15-9-19(31-2)21(33-4)11-17(15)24(28)29/h8-11H,5-7H2,1-4H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone?
(4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone has a molecular weight of 458.42 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]methanone is sourced from PubChem (CID 118987421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).