benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate

C16H15NO3 — CID 139262464

IUPACbenzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCc2ccccc2)ccc1=O
InChIInChI=1S/C16H15NO3/c1-17-11-13(7-9-15(17)18)8-10-16(19)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+
InChIKeyXXPFAXUYNDGJRC-CSKARUKUSA-N
MW269.30 g/mol
LogP2.14
Rot. Bonds4

About benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate

benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate (PubChem CID 139262464) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate
PubChem CID139262464
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namebenzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCc2ccccc2)ccc1=O
InChIInChI=1S/C16H15NO3/c1-17-11-13(7-9-15(17)18)8-10-16(19)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+
InChIKeyXXPFAXUYNDGJRC-CSKARUKUSA-N
XLogP2.14
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate (CID 139262464) is benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate is Cn1cc(/C=C/C(=O)OCc2ccccc2)ccc1=O.
What is the InChIKey of benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate?
The InChIKey is XXPFAXUYNDGJRC-CSKARUKUSA-N. The full InChI is InChI=1S/C16H15NO3/c1-17-11-13(7-9-15(17)18)8-10-16(19)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+.
What are the key properties of benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate?
benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate has a molecular weight of 269.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 139262464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).