4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid

C9H9ClN2O2 — CID 170483206

IUPAC4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid
SMILESNc1ccc(C=CCC(=O)O)nc1Cl
InChIInChI=1S/C9H9ClN2O2/c10-9-7(11)5-4-6(12-9)2-1-3-8(13)14/h1-2,4-5H,3,11H2,(H,13,14)
InChIKeyXQRXTNDBTDACQS-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.81
Rot. Bonds3

About 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid

4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid (PubChem CID 170483206) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid
PubChem CID170483206
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid
SMILESNc1ccc(C=CCC(=O)O)nc1Cl
InChIInChI=1S/C9H9ClN2O2/c10-9-7(11)5-4-6(12-9)2-1-3-8(13)14/h1-2,4-5H,3,11H2,(H,13,14)
InChIKeyXQRXTNDBTDACQS-UHFFFAOYSA-N
XLogP1.81
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-bromoprop-1-enyl)-2-chloropyridin-3-amine
CID 169475126
2-chloro-6-[3-(methylamino)prop-1-enyl]pyridin-3-amine
CID 169473234
4-(5-chloro-2-pyridinyl)but-3-enoic acid
CID 170483056
methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate
CID 169478728
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
CID 170483621
N-[3-(5-amino-6-methyl-2-pyridinyl)prop-2-enyl]acetamide
CID 169465091
4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
CID 170483355
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035
4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid
CID 170483608

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid?
The IUPAC name of 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid (CID 170483206) is 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid.
What is the SMILES notation for 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid?
The canonical SMILES for 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid is Nc1ccc(C=CCC(=O)O)nc1Cl.
What is the InChIKey of 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid?
The InChIKey is XQRXTNDBTDACQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-9-7(11)5-4-6(12-9)2-1-3-8(13)14/h1-2,4-5H,3,11H2,(H,13,14).
What are the key properties of 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid?
4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid has a molecular weight of 212.64 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-6-chloro-2-pyridinyl)but-3-enoic acid is sourced from PubChem (CID 170483206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).