phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate

C14H12N2O3 — CID 24750054

IUPACphenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate
SMILESCn1ncc(/C=C/C(=O)Oc2ccccc2)cc1=O
InChIInChI=1S/C14H12N2O3/c1-16-13(17)9-11(10-15-16)7-8-14(18)19-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+
InChIKeyNBSDCJWTMYXFQJ-BQYQJAHWSA-N
MW256.26 g/mol
LogP1.40
Rot. Bonds3

About phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate

phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate (PubChem CID 24750054) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate
PubChem CID24750054
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Namephenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate
SMILESCn1ncc(/C=C/C(=O)Oc2ccccc2)cc1=O
InChIInChI=1S/C14H12N2O3/c1-16-13(17)9-11(10-15-16)7-8-14(18)19-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+
InChIKeyNBSDCJWTMYXFQJ-BQYQJAHWSA-N
XLogP1.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
CID 24750057
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
[4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate
CID 17087246
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate?
The IUPAC name of phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate (CID 24750054) is phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate.
What is the SMILES notation for phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate?
The canonical SMILES for phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate is Cn1ncc(/C=C/C(=O)Oc2ccccc2)cc1=O.
What is the InChIKey of phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate?
The InChIKey is NBSDCJWTMYXFQJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-16-13(17)9-11(10-15-16)7-8-14(18)19-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+.
What are the key properties of phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate?
phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate has a molecular weight of 256.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate is sourced from PubChem (CID 24750054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).