(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

C14H12N2O3 — CID 109375487

IUPAC(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2cccnc2=O)cc1
InChIInChI=1S/C14H12N2O3/c17-13(18)7-6-11-2-4-12(5-3-11)10-16-9-1-8-15-14(16)19/h1-9H,10H2,(H,17,18)/b7-6+
InChIKeyOILKIQLQRLOUNM-VOTSOKGWSA-N
MW256.26 g/mol
LogP1.39
Rot. Bonds4

About (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 109375487) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID109375487
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2cccnc2=O)cc1
InChIInChI=1S/C14H12N2O3/c17-13(18)7-6-11-2-4-12(5-3-11)10-16-9-1-8-15-14(16)19/h1-9H,10H2,(H,17,18)/b7-6+
InChIKeyOILKIQLQRLOUNM-VOTSOKGWSA-N
XLogP1.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 109375487) is (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2cccnc2=O)cc1.
What is the InChIKey of (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is OILKIQLQRLOUNM-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-13(18)7-6-11-2-4-12(5-3-11)10-16-9-1-8-15-14(16)19/h1-9H,10H2,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).