(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid

C8H10N2O2 — CID 53230709

IUPAC(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCc1cnc[nH]1
InChIInChI=1S/C8H10N2O2/c11-8(12)4-2-1-3-7-5-9-6-10-7/h2,4-6H,1,3H2,(H,9,10)(H,11,12)/b4-2+
InChIKeyYGWJKACTXYJOLG-DUXPYHPUSA-N
MW166.18 g/mol
LogP0.98
Rot. Bonds4

About (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid

(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid (PubChem CID 53230709) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid
PubChem CID53230709
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCc1cnc[nH]1
InChIInChI=1S/C8H10N2O2/c11-8(12)4-2-1-3-7-5-9-6-10-7/h2,4-6H,1,3H2,(H,9,10)(H,11,12)/b4-2+
InChIKeyYGWJKACTXYJOLG-DUXPYHPUSA-N
XLogP0.98
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Npc125754
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cis-Urocanic acid
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(Z)-but-2-enedioic acid;5-[3-(3-methylbutoxy)propyl]-1H-imidazole
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Cipralisant Maleate
CID 6450822
(Z)-but-2-enedioic acid;5-(3-pent-4-ynoxypropyl)-1H-imidazole
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(Z)-but-2-enedioic acid;5-(3-pentoxypropyl)-1H-imidazole
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Frequently Asked Questions

What is the IUPAC name of (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid?
The IUPAC name of (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid (CID 53230709) is (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid is O=C(O)/C=C/CCc1cnc[nH]1.
What is the InChIKey of (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid?
The InChIKey is YGWJKACTXYJOLG-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-8(12)4-2-1-3-7-5-9-6-10-7/h2,4-6H,1,3H2,(H,9,10)(H,11,12)/b4-2+.
What are the key properties of (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid?
(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid is sourced from PubChem (CID 53230709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).