2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one

C11H11Cl2N3O — CID 126535590

IUPAC2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one
SMILESN/C=C\C=C/C=C/Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H11Cl2N3O/c12-9-8-15-16(11(17)10(9)13)7-5-3-1-2-4-6-14/h1-6,8H,7,14H2/b2-1-,5-3+,6-4-
InChIKeyDCJABVPDMRVMKE-BVSZYICHSA-N
MW272.13 g/mol
LogP2.13
Rot. Bonds4

About 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one

2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one (PubChem CID 126535590) has the molecular formula C11H11Cl2N3O and a molecular weight of 272.13 g/mol. Its IUPAC name is 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one
PubChem CID126535590
Molecular FormulaC11H11Cl2N3O
Molecular Weight272.13 g/mol
Exact Mass271.03
IUPAC Name2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one
SMILESN/C=C\C=C/C=C/Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H11Cl2N3O/c12-9-8-15-16(11(17)10(9)13)7-5-3-1-2-4-6-14/h1-6,8H,7,14H2/b2-1-,5-3+,6-4-
InChIKeyDCJABVPDMRVMKE-BVSZYICHSA-N
XLogP2.13
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one
CID 118136026
4-chloro-2-methyl-5-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]pyridazin-3-one
CID 166671490
4-chloro-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-2-methylpyridazin-3-one
CID 166688843
4-chloro-5-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]-2-methylpyridazin-3-one
CID 166738681
2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one
CID 114386487
4-Chloro-2-prop-2-enyl-5-(prop-2-enylamino)pyridazin-3-one
CID 114436872
4-Chloro-5-(2-chloroprop-2-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441937
4,5-Dichloro-2-[2-(2-oxo-1-pyridinyl)ethyl]pyridazin-3-one
CID 115598325

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one (CID 126535590) is 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one is N/C=C\C=C/C=C/Cn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one?
The InChIKey is DCJABVPDMRVMKE-BVSZYICHSA-N. The full InChI is InChI=1S/C11H11Cl2N3O/c12-9-8-15-16(11(17)10(9)13)7-5-3-1-2-4-6-14/h1-6,8H,7,14H2/b2-1-,5-3+,6-4-.
What are the key properties of 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one?
2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one has a molecular weight of 272.13 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z,6Z)-7-aminohepta-2,4,6-trienyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 126535590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).