N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide

C14H11ClN2O3 — CID 2161595

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccnc1Cl
InChIInChI=1S/C14H11ClN2O3/c15-13-10(2-1-5-16-13)14(18)17-7-9-3-4-11-12(6-9)20-8-19-11/h1-6H,7-8H2,(H,17,18)
InChIKeyLTGZXNNLHRHJJD-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.39
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide (PubChem CID 2161595) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide
PubChem CID2161595
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccnc1Cl
InChIInChI=1S/C14H11ClN2O3/c15-13-10(2-1-5-16-13)14(18)17-7-9-3-4-11-12(6-9)20-8-19-11/h1-6H,7-8H2,(H,17,18)
InChIKeyLTGZXNNLHRHJJD-UHFFFAOYSA-N
XLogP2.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.39
H-Bond Donors ≤ 51
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 N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide (CID 2161595) is N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cccnc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide?
The InChIKey is LTGZXNNLHRHJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-13-10(2-1-5-16-13)14(18)17-7-9-3-4-11-12(6-9)20-8-19-11/h1-6H,7-8H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide has a molecular weight of 290.71 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 2161595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).