butyl 2-chloropyridine-3-carboxylate

C10H12ClNO2 — CID 11310412

IUPACbutyl 2-chloropyridine-3-carboxylate
SMILESCCCCOC(=O)c1cccnc1Cl
InChIInChI=1S/C10H12ClNO2/c1-2-3-7-14-10(13)8-5-4-6-12-9(8)11/h4-6H,2-3,7H2,1H3
InChIKeyYRJMZRKJARUUEI-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.69
Rot. Bonds4

About butyl 2-chloropyridine-3-carboxylate

butyl 2-chloropyridine-3-carboxylate (PubChem CID 11310412) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is butyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-chloropyridine-3-carboxylate
PubChem CID11310412
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namebutyl 2-chloropyridine-3-carboxylate
SMILESCCCCOC(=O)c1cccnc1Cl
InChIInChI=1S/C10H12ClNO2/c1-2-3-7-14-10(13)8-5-4-6-12-9(8)11/h4-6H,2-3,7H2,1H3
InChIKeyYRJMZRKJARUUEI-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
dibutyl benzene-1,2-dicarboxylate
CID 69108201
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 4-butoxy-2-chloropyridine-3-carboxylate
CID 122551404
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloropyridine-3-carboxylate?
The IUPAC name of butyl 2-chloropyridine-3-carboxylate (CID 11310412) is butyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for butyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for butyl 2-chloropyridine-3-carboxylate is CCCCOC(=O)c1cccnc1Cl.
What is the InChIKey of butyl 2-chloropyridine-3-carboxylate?
The InChIKey is YRJMZRKJARUUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-3-7-14-10(13)8-5-4-6-12-9(8)11/h4-6H,2-3,7H2,1H3.
What are the key properties of butyl 2-chloropyridine-3-carboxylate?
butyl 2-chloropyridine-3-carboxylate has a molecular weight of 213.66 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 11310412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).