diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

C31H24N4O6 — CID 71493869

IUPACdiethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H24N4O6/c1-3-40-29(36)25-26(19-13-15-20(16-14-19)35(38)39)31(17-32,18-33)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)34(28)27(25)30(37)41-4-2/h5-16,26,28H,3-4H2,1-2H3
InChIKeyHOWBPCNNGTWDAC-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.33
Rot. Bonds6

About diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (PubChem CID 71493869) has the molecular formula C31H24N4O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
PubChem CID71493869
Molecular FormulaC31H24N4O6
Molecular Weight548.56 g/mol
Exact Mass548.17
IUPAC Namediethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H24N4O6/c1-3-40-29(36)25-26(19-13-15-20(16-14-19)35(38)39)31(17-32,18-33)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)34(28)27(25)30(37)41-4-2/h5-16,26,28H,3-4H2,1-2H3
InChIKeyHOWBPCNNGTWDAC-UHFFFAOYSA-N
XLogP5.33
TPSA146.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.33
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 diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The IUPAC name of diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (CID 71493869) is diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The canonical SMILES for diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The InChIKey is HOWBPCNNGTWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O6/c1-3-40-29(36)25-26(19-13-15-20(16-14-19)35(38)39)31(17-32,18-33)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)34(28)27(25)30(37)41-4-2/h5-16,26,28H,3-4H2,1-2H3.
What are the key properties of diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate has a molecular weight of 548.56 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is sourced from PubChem (CID 71493869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).