dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate

C21H19NO4 — CID 122381045

IUPACdimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CN(C)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C21H19NO4/c1-22-12-21(19(23)25-2,20(24)26-3)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)22/h4-11H,12H2,1-3H3
InChIKeyOJMTXQGQMHBLLL-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.03
Rot. Bonds2

About dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate

dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate (PubChem CID 122381045) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate
PubChem CID122381045
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namedimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CN(C)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C21H19NO4/c1-22-12-21(19(23)25-2,20(24)26-3)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)22/h4-11H,12H2,1-3H3
InChIKeyOJMTXQGQMHBLLL-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate (CID 122381045) is dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CN(C)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate?
The InChIKey is OJMTXQGQMHBLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-22-12-21(19(23)25-2,20(24)26-3)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)22/h4-11H,12H2,1-3H3.
What are the key properties of dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate?
dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-2H-phenanthro[9,10-b]pyrrole-3,3-dicarboxylate is sourced from PubChem (CID 122381045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).