4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one

C11H14ClN3O — CID 166688843

IUPAC4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one
SMILESC/C=C\C(=C/C)Nc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C11H14ClN3O/c1-4-6-8(5-2)14-9-7-13-15(3)11(16)10(9)12/h4-7,14H,1-3H3/b6-4-,8-5+
InChIKeyORVVZAYFHJSZFN-QXMOYCCXSA-N
MW239.71 g/mol
LogP2.33
Rot. Bonds3

About 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one

4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one (PubChem CID 166688843) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one
PubChem CID166688843
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one
SMILESC/C=C\C(=C/C)Nc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C11H14ClN3O/c1-4-6-8(5-2)14-9-7-13-15(3)11(16)10(9)12/h4-7,14H,1-3H3/b6-4-,8-5+
InChIKeyORVVZAYFHJSZFN-QXMOYCCXSA-N
XLogP2.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one (CID 166688843) is 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one is C/C=C\C(=C/C)Nc1cnn(C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is ORVVZAYFHJSZFN-QXMOYCCXSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-4-6-8(5-2)14-9-7-13-15(3)11(16)10(9)12/h4-7,14H,1-3H3/b6-4-,8-5+.
What are the key properties of 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one?
4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 239.71 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 166688843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).