(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate

C16H14N2O3 — CID 81396523

IUPAC(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCc1ccccc1C#N
InChIInChI=1S/C16H14N2O3/c1-20-14-8-4-7-13(18)15(14)16(19)21-10-12-6-3-2-5-11(12)9-17/h2-8H,10,18H2,1H3
InChIKeyUBODKRLYNKHHEM-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.51
Rot. Bonds4

About (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate

(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate (PubChem CID 81396523) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
PubChem CID81396523
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)OCc1ccccc1C#N
InChIInChI=1S/C16H14N2O3/c1-20-14-8-4-7-13(18)15(14)16(19)21-10-12-6-3-2-5-11(12)9-17/h2-8H,10,18H2,1H3
InChIKeyUBODKRLYNKHHEM-UHFFFAOYSA-N
XLogP2.51
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(2-cyanophenyl)methyl 2,4-dimethoxybenzoate
CID 9203493
(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 103760870
2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid
CID 104825344
(2-cyanophenyl)methyl 2-(2-aminophenoxy)acetate
CID 61321397
(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate
CID 81395074
ethyl 2-amino-6-cyanobenzoate
CID 91873808
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414455
(2-cyanophenyl)methyl carbamate
CID 66644204

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate?
The IUPAC name of (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate (CID 81396523) is (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate is COc1cccc(N)c1C(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate?
The InChIKey is UBODKRLYNKHHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-20-14-8-4-7-13(18)15(14)16(19)21-10-12-6-3-2-5-11(12)9-17/h2-8H,10,18H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate?
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate has a molecular weight of 282.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-amino-6-methoxybenzoate is sourced from PubChem (CID 81396523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).