4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one

C12H14ClN3O — CID 166738681

IUPAC4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one
SMILESC=C/C=C\C(=C/C)Nc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C12H14ClN3O/c1-4-6-7-9(5-2)15-10-8-14-16(3)12(17)11(10)13/h4-8,15H,1H2,2-3H3/b7-6-,9-5+
InChIKeyLNFQMUKYUKJHMA-QRLJIZSYSA-N
MW251.72 g/mol
LogP2.49
Rot. Bonds4

About 4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one

4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one (PubChem CID 166738681) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one
PubChem CID166738681
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one
SMILESC=C/C=C\C(=C/C)Nc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C12H14ClN3O/c1-4-6-7-9(5-2)15-10-8-14-16(3)12(17)11(10)13/h4-8,15H,1H2,2-3H3/b7-6-,9-5+
InChIKeyLNFQMUKYUKJHMA-QRLJIZSYSA-N
XLogP2.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.49
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)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one (CID 166738681) is 4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one is C=C/C=C\C(=C/C)Nc1cnn(C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is LNFQMUKYUKJHMA-QRLJIZSYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-4-6-7-9(5-2)15-10-8-14-16(3)12(17)11(10)13/h4-8,15H,1H2,2-3H3/b7-6-,9-5+.
What are the key properties of 4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one?
4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 251.72 g/mol, XLogP of 2.49, 4 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)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 166738681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).