ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate

C15H13N3O2 — CID 121271448

IUPACethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-c2ccc(C#N)nc2)c1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)10-4-6-14(17)13(7-10)11-3-5-12(8-16)18-9-11/h3-7,9H,2,17H2,1H3
InChIKeySEVGDNNXAUKKKP-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.38
Rot. Bonds3

About ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate

ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate (PubChem CID 121271448) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate
PubChem CID121271448
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Nameethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-c2ccc(C#N)nc2)c1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)10-4-6-14(17)13(7-10)11-3-5-12(8-16)18-9-11/h3-7,9H,2,17H2,1H3
InChIKeySEVGDNNXAUKKKP-UHFFFAOYSA-N
XLogP2.38
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.38
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

ethyl 4-amino-3-(6-methoxy-3-pyridinyl)benzoate
CID 121271500
ethyl 1-(6-cyano-3-pyridinyl)pyrazole-4-carboxylate
CID 113320668
ethyl 4-(6-cyano-2-pyridinyl)benzoate
CID 14097204
methyl 3-(6-cyano-3-pyridinyl)benzoate
CID 69487036
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
CID 171871151
6-cyano-N-[(4-ethylphenyl)methyl]pyridine-3-carboxamide
CID 67567287
ethyl 1-(5-cyanopyrazin-2-yl)pyrazole-4-carboxylate
CID 81498617

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate?
The IUPAC name of ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate (CID 121271448) is ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate is CCOC(=O)c1ccc(N)c(-c2ccc(C#N)nc2)c1.
What is the InChIKey of ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate?
The InChIKey is SEVGDNNXAUKKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-20-15(19)10-4-6-14(17)13(7-10)11-3-5-12(8-16)18-9-11/h3-7,9H,2,17H2,1H3.
What are the key properties of ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate?
ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate has a molecular weight of 267.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate is sourced from PubChem (CID 121271448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).