3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid

C12H15ClN2O2 — CID 107063051

IUPAC3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid
SMILESC=CCCCN(C)c1nccc(C(=O)O)c1Cl
InChIInChI=1S/C12H15ClN2O2/c1-3-4-5-8-15(2)11-10(13)9(12(16)17)6-7-14-11/h3,6-7H,1,4-5,8H2,2H3,(H,16,17)
InChIKeyQJZFPTYEZVGMIK-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.84
Rot. Bonds6

About 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid

3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid (PubChem CID 107063051) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid
PubChem CID107063051
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid
SMILESC=CCCCN(C)c1nccc(C(=O)O)c1Cl
InChIInChI=1S/C12H15ClN2O2/c1-3-4-5-8-15(2)11-10(13)9(12(16)17)6-7-14-11/h3,6-7H,1,4-5,8H2,2H3,(H,16,17)
InChIKeyQJZFPTYEZVGMIK-UHFFFAOYSA-N
XLogP2.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid (CID 107063051) is 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid is C=CCCCN(C)c1nccc(C(=O)O)c1Cl.
What is the InChIKey of 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid?
The InChIKey is QJZFPTYEZVGMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-3-4-5-8-15(2)11-10(13)9(12(16)17)6-7-14-11/h3,6-7H,1,4-5,8H2,2H3,(H,16,17).
What are the key properties of 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid?
3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid has a molecular weight of 254.72 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[methyl(pent-4-enyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 107063051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).