ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate

C19H15NO2 — CID 15639090

IUPACethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
SMILESCCOC(=O)c1[nH]cc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C19H15NO2/c1-2-22-19(21)18-17-15-10-6-5-8-13(15)12-7-3-4-9-14(12)16(17)11-20-18/h3-11,20H,2H2,1H3
InChIKeyMTHUBCJLUNMAOH-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.65
Rot. Bonds2

About ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate

ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate (PubChem CID 15639090) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
PubChem CID15639090
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Nameethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
SMILESCCOC(=O)c1[nH]cc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C19H15NO2/c1-2-22-19(21)18-17-15-10-6-5-8-13(15)12-7-3-4-9-14(12)16(17)11-20-18/h3-11,20H,2H2,1H3
InChIKeyMTHUBCJLUNMAOH-UHFFFAOYSA-N
XLogP4.65
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
CID 10641672
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate
CID 177394810
ethyl 1,3,4-trimethyltriphenylene-2-carboxylate
CID 71733797
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
CID 130007030
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate
CID 10881615
ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
CID 100924879
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 11346607

Frequently Asked Questions

What is the IUPAC name of ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate (CID 15639090) is ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate is CCOC(=O)c1[nH]cc2c3ccccc3c3ccccc3c12.
What is the InChIKey of ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate?
The InChIKey is MTHUBCJLUNMAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-2-22-19(21)18-17-15-10-6-5-8-13(15)12-7-3-4-9-14(12)16(17)11-20-18/h3-11,20H,2H2,1H3.
What are the key properties of ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate?
ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate is sourced from PubChem (CID 15639090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).