(4-chloro-3-pyridinyl)methyl formate

C7H6ClNO2 — CID 174636187

IUPAC(4-chloro-3-pyridinyl)methyl formate
SMILESO=COCc1cnccc1Cl
InChIInChI=1S/C7H6ClNO2/c8-7-1-2-9-3-6(7)4-11-5-10/h1-3,5H,4H2
InChIKeyHXJLWPBYVBBINW-UHFFFAOYSA-N
MW171.58 g/mol
LogP1.41
Rot. Bonds3

About (4-chloro-3-pyridinyl)methyl formate

(4-chloro-3-pyridinyl)methyl formate (PubChem CID 174636187) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is (4-chloro-3-pyridinyl)methyl formate.

Molecular Properties

Compound Name(4-chloro-3-pyridinyl)methyl formate
PubChem CID174636187
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name(4-chloro-3-pyridinyl)methyl formate
SMILESO=COCc1cnccc1Cl
InChIInChI=1S/C7H6ClNO2/c8-7-1-2-9-3-6(7)4-11-5-10/h1-3,5H,4H2
InChIKeyHXJLWPBYVBBINW-UHFFFAOYSA-N
XLogP1.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyridinyl)methyl formate?
The IUPAC name of (4-chloro-3-pyridinyl)methyl formate (CID 174636187) is (4-chloro-3-pyridinyl)methyl formate.
What is the SMILES notation for (4-chloro-3-pyridinyl)methyl formate?
The canonical SMILES for (4-chloro-3-pyridinyl)methyl formate is O=COCc1cnccc1Cl.
What is the InChIKey of (4-chloro-3-pyridinyl)methyl formate?
The InChIKey is HXJLWPBYVBBINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c8-7-1-2-9-3-6(7)4-11-5-10/h1-3,5H,4H2.
What are the key properties of (4-chloro-3-pyridinyl)methyl formate?
(4-chloro-3-pyridinyl)methyl formate has a molecular weight of 171.58 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyridinyl)methyl formate is sourced from PubChem (CID 174636187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).