(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid

C11H13N3O3 — CID 120694056

IUPAC(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccnnc1)C(=O)O
InChIInChI=1S/C11H13N3O3/c1-2-3-4-9(11(16)17)14-10(15)8-5-6-12-13-7-8/h2-3,5-7,9H,4H2,1H3,(H,14,15)(H,16,17)/b3-2+
InChIKeyYOELTMMTRKSRES-NSCUHMNNSA-N
MW235.24 g/mol
LogP0.63
Rot. Bonds5

About (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid

(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid (PubChem CID 120694056) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
PubChem CID120694056
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccnnc1)C(=O)O
InChIInChI=1S/C11H13N3O3/c1-2-3-4-9(11(16)17)14-10(15)8-5-6-12-13-7-8/h2-3,5-7,9H,4H2,1H3,(H,14,15)(H,16,17)/b3-2+
InChIKeyYOELTMMTRKSRES-NSCUHMNNSA-N
XLogP0.63
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid
CID 113439174
3-phenyl-2-(pyridazine-4-carbonylamino)propanoic acid
CID 115909603
(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
CID 120692528
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-(pyrazine-2-carbonylamino)hex-4-enoic acid
CID 120692944
(2R)-3-(4-hydroxyphenyl)-2-(pyridazine-4-carbonylamino)propanoic acid
CID 104904446
(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
CID 120694214
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
N-propan-2-ylpyridazine-4-carboxamide
CID 115736010
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890

Frequently Asked Questions

What is the IUPAC name of (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid (CID 120694056) is (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccnnc1)C(=O)O.
What is the InChIKey of (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid?
The InChIKey is YOELTMMTRKSRES-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-3-4-9(11(16)17)14-10(15)8-5-6-12-13-7-8/h2-3,5-7,9H,4H2,1H3,(H,14,15)(H,16,17)/b3-2+.
What are the key properties of (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid?
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid is sourced from PubChem (CID 120694056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).