methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate

C14H13ClN2O2 — CID 12640160

IUPACmethyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H13ClN2O2/c1-19-14(18)13-7-6-12(9-17-13)16-8-10-2-4-11(15)5-3-10/h2-7,9,16H,8H2,1H3
InChIKeyOOTVPERTUANHLK-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.13
Rot. Bonds4

About methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate

methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate (PubChem CID 12640160) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate
PubChem CID12640160
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Namemethyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H13ClN2O2/c1-19-14(18)13-7-6-12(9-17-13)16-8-10-2-4-11(15)5-3-10/h2-7,9,16H,8H2,1H3
InChIKeyOOTVPERTUANHLK-UHFFFAOYSA-N
XLogP3.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate (CID 12640160) is methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate is COC(=O)c1ccc(NCc2ccc(Cl)cc2)cn1.
What is the InChIKey of methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate?
The InChIKey is OOTVPERTUANHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-19-14(18)13-7-6-12(9-17-13)16-8-10-2-4-11(15)5-3-10/h2-7,9,16H,8H2,1H3.
What are the key properties of methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate?
methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate has a molecular weight of 276.72 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 12640160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).