methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate

C10H12ClNO2 — CID 167472553

IUPACmethyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)ccnc1Cl
InChIInChI=1S/C10H12ClNO2/c1-6(2)7-4-5-12-9(11)8(7)10(13)14-3/h4-6H,1-3H3
InChIKeyMIOJXIYRKIOGMS-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.64
Rot. Bonds2

About methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate

methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate (PubChem CID 167472553) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate
PubChem CID167472553
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namemethyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)ccnc1Cl
InChIInChI=1S/C10H12ClNO2/c1-6(2)7-4-5-12-9(11)8(7)10(13)14-3/h4-6H,1-3H3
InChIKeyMIOJXIYRKIOGMS-UHFFFAOYSA-N
XLogP2.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate (CID 167472553) is methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate is COC(=O)c1c(C(C)C)ccnc1Cl.
What is the InChIKey of methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate?
The InChIKey is MIOJXIYRKIOGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-6(2)7-4-5-12-9(11)8(7)10(13)14-3/h4-6H,1-3H3.
What are the key properties of methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate?
methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate has a molecular weight of 213.66 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 167472553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).