2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid

C11H13ClN2O2 — CID 170496138

IUPAC2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid
SMILESCNCCC=Cc1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClN2O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h2,4,6-7,13H,3,5H2,1H3,(H,15,16)
InChIKeySVPYDNBPYFEAHZ-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.06
Rot. Bonds5

About 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid

2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid (PubChem CID 170496138) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid
PubChem CID170496138
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid
SMILESCNCCC=Cc1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClN2O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h2,4,6-7,13H,3,5H2,1H3,(H,15,16)
InChIKeySVPYDNBPYFEAHZ-UHFFFAOYSA-N
XLogP2.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
CID 169457605
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine
CID 170496369
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496278
2-amino-5-[4-(methylamino)but-1-enyl]pyridin-3-ol
CID 170495435
4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
CID 170495337
5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170496168
4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495263
3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460837
5-[4-(methylamino)but-1-enyl]pyrimidin-2-amine
CID 170495291
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496648
6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
CID 170496678

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid (CID 170496138) is 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid is CNCCC=Cc1cnc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid?
The InChIKey is SVPYDNBPYFEAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h2,4,6-7,13H,3,5H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid?
2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid has a molecular weight of 240.69 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 170496138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).