4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid

C8H8ClN3O2 — CID 170483355

IUPAC4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
SMILESNc1nnc(Cl)cc1C=CCC(=O)O
InChIInChI=1S/C8H8ClN3O2/c9-6-4-5(8(10)12-11-6)2-1-3-7(13)14/h1-2,4H,3H2,(H2,10,12)(H,13,14)
InChIKeyHOGNXGCKPKAJRO-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.20
Rot. Bonds3

About 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid

4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid (PubChem CID 170483355) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
PubChem CID170483355
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
SMILESNc1nnc(Cl)cc1C=CCC(=O)O
InChIInChI=1S/C8H8ClN3O2/c9-6-4-5(8(10)12-11-6)2-1-3-7(13)14/h1-2,4H,3H2,(H2,10,12)(H,13,14)
InChIKeyHOGNXGCKPKAJRO-UHFFFAOYSA-N
XLogP1.20
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-amino-6-chloropyridazin-4-yl)prop-2-enyl]acetamide
CID 169465223
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid
CID 170483608
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid
CID 170483094
4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid
CID 69165191
9H-fluoren-9-ylmethyl N-[3-(3-amino-6-chloropyridazin-4-yl)prop-2-enyl]carbamate
CID 169469327
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
4-(2-amino-5-chlorophenyl)but-3-enamide
CID 170797582
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035
4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid
CID 70041410
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid?
The IUPAC name of 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid (CID 170483355) is 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid.
What is the SMILES notation for 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid?
The canonical SMILES for 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid is Nc1nnc(Cl)cc1C=CCC(=O)O.
What is the InChIKey of 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid?
The InChIKey is HOGNXGCKPKAJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c9-6-4-5(8(10)12-11-6)2-1-3-7(13)14/h1-2,4H,3H2,(H2,10,12)(H,13,14).
What are the key properties of 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid?
4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid has a molecular weight of 213.62 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid is sourced from PubChem (CID 170483355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).