methyl 4-amino-6-cyanonaphthalene-2-carboxylate

C13H10N2O2 — CID 18680096

IUPACmethyl 4-amino-6-cyanonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(N)c2cc(C#N)ccc2c1
InChIInChI=1S/C13H10N2O2/c1-17-13(16)10-5-9-3-2-8(7-14)4-11(9)12(15)6-10/h2-6H,15H2,1H3
InChIKeyUTWBQMZSBJPZGG-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.08
Rot. Bonds1

About methyl 4-amino-6-cyanonaphthalene-2-carboxylate

methyl 4-amino-6-cyanonaphthalene-2-carboxylate (PubChem CID 18680096) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 4-amino-6-cyanonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-cyanonaphthalene-2-carboxylate
PubChem CID18680096
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Namemethyl 4-amino-6-cyanonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(N)c2cc(C#N)ccc2c1
InChIInChI=1S/C13H10N2O2/c1-17-13(16)10-5-9-3-2-8(7-14)4-11(9)12(15)6-10/h2-6H,15H2,1H3
InChIKeyUTWBQMZSBJPZGG-UHFFFAOYSA-N
XLogP2.08
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-cyanonaphthalene-2-carboxylate?
The IUPAC name of methyl 4-amino-6-cyanonaphthalene-2-carboxylate (CID 18680096) is methyl 4-amino-6-cyanonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-cyanonaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-cyanonaphthalene-2-carboxylate is COC(=O)c1cc(N)c2cc(C#N)ccc2c1.
What is the InChIKey of methyl 4-amino-6-cyanonaphthalene-2-carboxylate?
The InChIKey is UTWBQMZSBJPZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-17-13(16)10-5-9-3-2-8(7-14)4-11(9)12(15)6-10/h2-6H,15H2,1H3.
What are the key properties of methyl 4-amino-6-cyanonaphthalene-2-carboxylate?
methyl 4-amino-6-cyanonaphthalene-2-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-cyanonaphthalene-2-carboxylate is sourced from PubChem (CID 18680096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).