dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate

C21H20Cl2N2O4 — CID 23964487

IUPACdimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(N)=C(C#N)C2=CCCCC2C1c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H20Cl2N2O4/c1-28-19(26)21(20(27)29-2)17(14-9-11(22)7-8-16(14)23)13-6-4-3-5-12(13)15(10-24)18(21)25/h5,7-9,13,17H,3-4,6,25H2,1-2H3
InChIKeyDFRXCBIXPPCFJN-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.89
Rot. Bonds3

About dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate

dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 23964487) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID23964487
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Namedimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(N)=C(C#N)C2=CCCCC2C1c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H20Cl2N2O4/c1-28-19(26)21(20(27)29-2)17(14-9-11(22)7-8-16(14)23)13-6-4-3-5-12(13)15(10-24)18(21)25/h5,7-9,13,17H,3-4,6,25H2,1-2H3
InChIKeyDFRXCBIXPPCFJN-UHFFFAOYSA-N
XLogP3.89
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.89
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 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate (CID 23964487) is dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C(N)=C(C#N)C2=CCCCC2C1c1cc(Cl)ccc1Cl.
What is the InChIKey of dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is DFRXCBIXPPCFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-28-19(26)21(20(27)29-2)17(14-9-11(22)7-8-16(14)23)13-6-4-3-5-12(13)15(10-24)18(21)25/h5,7-9,13,17H,3-4,6,25H2,1-2H3.
What are the key properties of dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate?
dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 435.31 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-amino-4-cyano-1-(2,5-dichlorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 23964487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).