2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid

C16H17BrN2O2 — CID 159420978

IUPAC2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CCCCc2ncccc2Br)n1
InChIInChI=1S/C16H17BrN2O2/c1-11-9-12(16(20)21)10-13(19-11)5-2-3-7-15-14(17)6-4-8-18-15/h4,6,8-10H,2-3,5,7H2,1H3,(H,20,21)
InChIKeySQEOPIDDHHUYGK-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid

2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 159420978) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid
PubChem CID159420978
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CCCCc2ncccc2Br)n1
InChIInChI=1S/C16H17BrN2O2/c1-11-9-12(16(20)21)10-13(19-11)5-2-3-7-15-14(17)6-4-8-18-15/h4,6,8-10H,2-3,5,7H2,1H3,(H,20,21)
InChIKeySQEOPIDDHHUYGK-UHFFFAOYSA-N
XLogP3.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
4-(2-Pyridyl)Benzoic Acid
CID 821692
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
4-(5-Ethylpyridin-2-yl)benzoic acid
CID 647467
4-(5-Propylpyridin-2-yl)benzoic acid
CID 766037
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
(Z)-N'-((3-bromobenzoyl)oxy)picolinimidamide
CID 5349290
Picolinic acid, 5-heptyl-
CID 212529

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid (CID 159420978) is 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid is Cc1cc(C(=O)O)cc(CCCCc2ncccc2Br)n1.
What is the InChIKey of 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is SQEOPIDDHHUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-9-12(16(20)21)10-13(19-11)5-2-3-7-15-14(17)6-4-8-18-15/h4,6,8-10H,2-3,5,7H2,1H3,(H,20,21).
What are the key properties of 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid?
2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 349.23 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 159420978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).