dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate

C24H20N4O4 — CID 21058661

IUPACdimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
SMILES[C-]#[N+]c1cccc(NC2=C(C(=O)OC)CC(Nc3cccc(C#N)c3)=C(C(=O)OC)C2)c1
InChIInChI=1S/C24H20N4O4/c1-26-16-7-5-9-18(11-16)28-22-13-19(23(29)31-2)21(12-20(22)24(30)32-3)27-17-8-4-6-15(10-17)14-25/h4-11,27-28H,12-13H2,2-3H3
InChIKeyGSWGQFWUEQIJDW-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.28
Rot. Bonds6

About dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate

dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 21058661) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID21058661
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Namedimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
SMILES[C-]#[N+]c1cccc(NC2=C(C(=O)OC)CC(Nc3cccc(C#N)c3)=C(C(=O)OC)C2)c1
InChIInChI=1S/C24H20N4O4/c1-26-16-7-5-9-18(11-16)28-22-13-19(23(29)31-2)21(12-20(22)24(30)32-3)27-17-8-4-6-15(10-17)14-25/h4-11,27-28H,12-13H2,2-3H3
InChIKeyGSWGQFWUEQIJDW-UHFFFAOYSA-N
XLogP4.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate with MolForge

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Related Compounds

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methyl 3-amino-4-(3-cyanoanilino)benzoate
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methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
CID 107193190
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methyl 2-[(3-cyanoanilino)methyl]benzoate
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methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
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1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
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CID 69208623

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate (CID 21058661) is dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate is [C-]#[N+]c1cccc(NC2=C(C(=O)OC)CC(Nc3cccc(C#N)c3)=C(C(=O)OC)C2)c1.
What is the InChIKey of dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is GSWGQFWUEQIJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-26-16-7-5-9-18(11-16)28-22-13-19(23(29)31-2)21(12-20(22)24(30)32-3)27-17-8-4-6-15(10-17)14-25/h4-11,27-28H,12-13H2,2-3H3.
What are the key properties of dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 428.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-cyanoanilino)-5-(3-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 21058661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).