(4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate

C14H9ClN2O2 — CID 2386850

IUPAC(4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate
SMILESN#Cc1ccc(COC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C14H9ClN2O2/c15-13-12(2-1-7-17-13)14(18)19-9-11-5-3-10(8-16)4-6-11/h1-7H,9H2
InChIKeySBWKVDKJQONUEL-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.96
Rot. Bonds3

About (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate

(4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate (PubChem CID 2386850) has the molecular formula C14H9ClN2O2 and a molecular weight of 272.69 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate
PubChem CID2386850
Molecular FormulaC14H9ClN2O2
Molecular Weight272.69 g/mol
Exact Mass272.04
IUPAC Name(4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate
SMILESN#Cc1ccc(COC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C14H9ClN2O2/c15-13-12(2-1-7-17-13)14(18)19-9-11-5-3-10(8-16)4-6-11/h1-7H,9H2
InChIKeySBWKVDKJQONUEL-UHFFFAOYSA-N
XLogP2.96
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate (CID 2386850) is (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate is N#Cc1ccc(COC(=O)c2cccnc2Cl)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate?
The InChIKey is SBWKVDKJQONUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2/c15-13-12(2-1-7-17-13)14(18)19-9-11-5-3-10(8-16)4-6-11/h1-7H,9H2.
What are the key properties of (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate?
(4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate has a molecular weight of 272.69 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2386850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).