5-butyl-2-chloropyridine-4-carboxylic acid

C10H12ClNO2 — CID 87261779

IUPAC5-butyl-2-chloropyridine-4-carboxylic acid
SMILESCCCCc1cnc(Cl)cc1C(=O)O
InChIInChI=1S/C10H12ClNO2/c1-2-3-4-7-6-12-9(11)5-8(7)10(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyXCRCMXKLPILHJL-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.78
Rot. Bonds4

About 5-butyl-2-chloropyridine-4-carboxylic acid

5-butyl-2-chloropyridine-4-carboxylic acid (PubChem CID 87261779) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 5-butyl-2-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-2-chloropyridine-4-carboxylic acid
PubChem CID87261779
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name5-butyl-2-chloropyridine-4-carboxylic acid
SMILESCCCCc1cnc(Cl)cc1C(=O)O
InChIInChI=1S/C10H12ClNO2/c1-2-3-4-7-6-12-9(11)5-8(7)10(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyXCRCMXKLPILHJL-UHFFFAOYSA-N
XLogP2.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
4,5-dibutylphthalic acid
CID 57316661
lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701
6-chloro-4-(2-methylpropanoyl)pyridine-3-carboxylic acid
CID 156538639
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
6-chloro-4-(propylamino)pyridine-3-carboxylic acid
CID 115028932
2,5-dichloro-N-pentylpyridine-4-carboxamide
CID 114917111
3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 165464603
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one
CID 170702285
azane;2-butylbenzoic acid
CID 174819524
5-butyl-2,3-dihydroxyterephthalic acid
CID 23223961

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-chloropyridine-4-carboxylic acid?
The IUPAC name of 5-butyl-2-chloropyridine-4-carboxylic acid (CID 87261779) is 5-butyl-2-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 5-butyl-2-chloropyridine-4-carboxylic acid?
The canonical SMILES for 5-butyl-2-chloropyridine-4-carboxylic acid is CCCCc1cnc(Cl)cc1C(=O)O.
What is the InChIKey of 5-butyl-2-chloropyridine-4-carboxylic acid?
The InChIKey is XCRCMXKLPILHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-3-4-7-6-12-9(11)5-8(7)10(13)14/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 5-butyl-2-chloropyridine-4-carboxylic acid?
5-butyl-2-chloropyridine-4-carboxylic acid has a molecular weight of 213.66 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 87261779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).