(2-cyano-4-pyridinyl)methyl 3-aminobenzoate

C14H11N3O2 — CID 63880643

IUPAC(2-cyano-4-pyridinyl)methyl 3-aminobenzoate
SMILESN#Cc1cc(COC(=O)c2cccc(N)c2)ccn1
InChIInChI=1S/C14H11N3O2/c15-8-13-6-10(4-5-17-13)9-19-14(18)11-2-1-3-12(16)7-11/h1-7H,9,16H2
InChIKeySTERATHRFRLZEP-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.89
Rot. Bonds3

About (2-cyano-4-pyridinyl)methyl 3-aminobenzoate

(2-cyano-4-pyridinyl)methyl 3-aminobenzoate (PubChem CID 63880643) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2-cyano-4-pyridinyl)methyl 3-aminobenzoate.

Molecular Properties

Compound Name(2-cyano-4-pyridinyl)methyl 3-aminobenzoate
PubChem CID63880643
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name(2-cyano-4-pyridinyl)methyl 3-aminobenzoate
SMILESN#Cc1cc(COC(=O)c2cccc(N)c2)ccn1
InChIInChI=1S/C14H11N3O2/c15-8-13-6-10(4-5-17-13)9-19-14(18)11-2-1-3-12(16)7-11/h1-7H,9,16H2
InChIKeySTERATHRFRLZEP-UHFFFAOYSA-N
XLogP1.89
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.89
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-cyano-4-pyridinyl)methyl 4-aminobenzoate
CID 63881412
(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate
CID 63881223
4-[(3-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 63888827
(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate
CID 81395074
3-[(2-cyano-4-pyridinyl)methoxy]benzoic acid
CID 63888033
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
benzyl 3-aminobenzoate;methanol
CID 142867139
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
(2-cyano-4-pyridinyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 63881233
2-cyanoethyl 3-aminobenzoate
CID 163381555
(3-bromo-4-fluorophenyl)methyl 3-aminobenzoate
CID 61238364

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-pyridinyl)methyl 3-aminobenzoate?
The IUPAC name of (2-cyano-4-pyridinyl)methyl 3-aminobenzoate (CID 63880643) is (2-cyano-4-pyridinyl)methyl 3-aminobenzoate.
What is the SMILES notation for (2-cyano-4-pyridinyl)methyl 3-aminobenzoate?
The canonical SMILES for (2-cyano-4-pyridinyl)methyl 3-aminobenzoate is N#Cc1cc(COC(=O)c2cccc(N)c2)ccn1.
What is the InChIKey of (2-cyano-4-pyridinyl)methyl 3-aminobenzoate?
The InChIKey is STERATHRFRLZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-8-13-6-10(4-5-17-13)9-19-14(18)11-2-1-3-12(16)7-11/h1-7H,9,16H2.
What are the key properties of (2-cyano-4-pyridinyl)methyl 3-aminobenzoate?
(2-cyano-4-pyridinyl)methyl 3-aminobenzoate has a molecular weight of 253.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-pyridinyl)methyl 3-aminobenzoate is sourced from PubChem (CID 63880643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).