dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

C29H20N4O6 — CID 71493868

IUPACdimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H20N4O6/c1-38-27(34)23-24(17-8-7-9-18(14-17)33(36)37)29(15-30,16-31)26-21-12-4-3-10-19(21)20-11-5-6-13-22(20)32(26)25(23)28(35)39-2/h3-14,24,26H,1-2H3
InChIKeyDPAXEFQFXYPURT-UHFFFAOYSA-N
MW520.50 g/mol
LogP4.55
Rot. Bonds4

About dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (PubChem CID 71493868) has the molecular formula C29H20N4O6 and a molecular weight of 520.50 g/mol. Its IUPAC name is dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
PubChem CID71493868
Molecular FormulaC29H20N4O6
Molecular Weight520.50 g/mol
Exact Mass520.14
IUPAC Namedimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H20N4O6/c1-38-27(34)23-24(17-8-7-9-18(14-17)33(36)37)29(15-30,16-31)26-21-12-4-3-10-19(21)20-11-5-6-13-22(20)32(26)25(23)28(35)39-2/h3-14,24,26H,1-2H3
InChIKeyDPAXEFQFXYPURT-UHFFFAOYSA-N
XLogP4.55
TPSA146.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 54.55
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 dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The IUPAC name of dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (CID 71493868) is dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The InChIKey is DPAXEFQFXYPURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O6/c1-38-27(34)23-24(17-8-7-9-18(14-17)33(36)37)29(15-30,16-31)26-21-12-4-3-10-19(21)20-11-5-6-13-22(20)32(26)25(23)28(35)39-2/h3-14,24,26H,1-2H3.
What are the key properties of dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate has a molecular weight of 520.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is sourced from PubChem (CID 71493868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).