(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate

C15H13N3O3 — CID 81395074

IUPAC(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCc1ccnc(C#N)c1
InChIInChI=1S/C15H13N3O3/c1-20-13-4-2-3-12(17)14(13)15(19)21-9-10-5-6-18-11(7-10)8-16/h2-7H,9,17H2,1H3
InChIKeyRYTSCWADCJGGEK-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.90
Rot. Bonds4

About (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate

(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate (PubChem CID 81395074) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate.

Molecular Properties

Compound Name(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate
PubChem CID81395074
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCc1ccnc(C#N)c1
InChIInChI=1S/C15H13N3O3/c1-20-13-4-2-3-12(17)14(13)15(19)21-9-10-5-6-18-11(7-10)8-16/h2-7H,9,17H2,1H3
InChIKeyRYTSCWADCJGGEK-UHFFFAOYSA-N
XLogP1.90
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-pyridinyl)methyl 3-aminobenzoate
CID 63880643
(2-cyano-4-pyridinyl)methyl 4-aminobenzoate
CID 63881412
(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate
CID 63881223
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
CID 81396523
thiophen-3-ylmethyl 2-amino-6-methoxybenzoate
CID 81414459
4-[(2-acetylphenoxy)methyl]pyridine-2-carbonitrile
CID 63882534
4-[(2-ethoxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63883843
[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414455
4-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692489
4-[(3-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 63888827
(2-amino-2-oxoethyl) 2-amino-6-methoxybenzoate
CID 81414867
2-hydroxyethyl 2-amino-6-methoxybenzoate
CID 81413891

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate?
The IUPAC name of (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate (CID 81395074) is (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate.
What is the SMILES notation for (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate?
The canonical SMILES for (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate is COc1cccc(N)c1C(=O)OCc1ccnc(C#N)c1.
What is the InChIKey of (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate?
The InChIKey is RYTSCWADCJGGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-20-13-4-2-3-12(17)14(13)15(19)21-9-10-5-6-18-11(7-10)8-16/h2-7H,9,17H2,1H3.
What are the key properties of (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate?
(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate has a molecular weight of 283.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate is sourced from PubChem (CID 81395074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).