(E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid

C12H10N2O4 — CID 107842057

IUPAC(E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2C(=O)CNC2=O)cc1
InChIInChI=1S/C12H10N2O4/c15-10-7-13-12(18)14(10)9-4-1-8(2-5-9)3-6-11(16)17/h1-6H,7H2,(H,13,18)(H,16,17)/b6-3+
InChIKeyQHAYFMAWRCMFRX-ZZXKWVIFSA-N
MW246.22 g/mol
LogP0.84
Rot. Bonds3

About (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 107842057) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID107842057
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name(E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2C(=O)CNC2=O)cc1
InChIInChI=1S/C12H10N2O4/c15-10-7-13-12(18)14(10)9-4-1-8(2-5-9)3-6-11(16)17/h1-6H,7H2,(H,13,18)(H,16,17)/b6-3+
InChIKeyQHAYFMAWRCMFRX-ZZXKWVIFSA-N
XLogP0.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 18363088
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CID 77000657
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid
CID 115342398
azanium 4-[(E)-2-carboxyethenyl]phenolate
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3-(4-aminosulfanylphenyl)prop-2-enoic acid
CID 154269247
(E)-3-[4-(1,2,4-triazol-4-yl)phenyl]prop-2-enoic acid
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(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
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(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
CID 113290768
[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride
CID 43835040
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 103499693
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid (CID 107842057) is (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2C(=O)CNC2=O)cc1.
What is the InChIKey of (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is QHAYFMAWRCMFRX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-10-7-13-12(18)14(10)9-4-1-8(2-5-9)3-6-11(16)17/h1-6H,7H2,(H,13,18)(H,16,17)/b6-3+.
What are the key properties of (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 246.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107842057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).