dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate

C20H18N2O4 — CID 102498568

IUPACdimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2cccc3ccccc23)C(C#N)=C1N
InChIInChI=1S/C20H18N2O4/c1-25-18(23)20(19(24)26-2)10-15(16(11-21)17(20)22)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15H,10,22H2,1-2H3
InChIKeyTVLHMEGNEDHOOC-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.40
Rot. Bonds3

About dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate

dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate (PubChem CID 102498568) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate
PubChem CID102498568
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namedimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2cccc3ccccc23)C(C#N)=C1N
InChIInChI=1S/C20H18N2O4/c1-25-18(23)20(19(24)26-2)10-15(16(11-21)17(20)22)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15H,10,22H2,1-2H3
InChIKeyTVLHMEGNEDHOOC-UHFFFAOYSA-N
XLogP2.40
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate (CID 102498568) is dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2cccc3ccccc23)C(C#N)=C1N.
What is the InChIKey of dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is TVLHMEGNEDHOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-25-18(23)20(19(24)26-2)10-15(16(11-21)17(20)22)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15H,10,22H2,1-2H3.
What are the key properties of dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate?
dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 102498568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).