9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide

C21H14N6O7 — CID 2775737

IUPAC9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N
InChIInChI=1S/C21H14N6O7/c1-3-24(4-2)21(28)16-7-12(25(29)30)5-14-18(11(9-22)10-23)15-6-13(26(31)32)8-17(27(33)34)20(15)19(14)16/h5-8H,3-4H2,1-2H3
InChIKeyOWLWTZZQXPYSSK-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.72
Rot. Bonds6

About 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide

9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide (PubChem CID 2775737) has the molecular formula C21H14N6O7 and a molecular weight of 462.38 g/mol. Its IUPAC name is 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide.

Molecular Properties

Compound Name9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide
PubChem CID2775737
Molecular FormulaC21H14N6O7
Molecular Weight462.38 g/mol
Exact Mass462.09
IUPAC Name9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N
InChIInChI=1S/C21H14N6O7/c1-3-24(4-2)21(28)16-7-12(25(29)30)5-14-18(11(9-22)10-23)15-6-13(26(31)32)8-17(27(33)34)20(15)19(14)16/h5-8H,3-4H2,1-2H3
InChIKeyOWLWTZZQXPYSSK-UHFFFAOYSA-N
XLogP3.72
TPSA197.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide?
The IUPAC name of 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide (CID 2775737) is 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide.
What is the SMILES notation for 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide?
The canonical SMILES for 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide is CCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N.
What is the InChIKey of 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide?
The InChIKey is OWLWTZZQXPYSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O7/c1-3-24(4-2)21(28)16-7-12(25(29)30)5-14-18(11(9-22)10-23)15-6-13(26(31)32)8-17(27(33)34)20(15)19(14)16/h5-8H,3-4H2,1-2H3.
What are the key properties of 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide?
9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide has a molecular weight of 462.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide is sourced from PubChem (CID 2775737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).