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

C8H11ClN2O2 — CID 53230932

IUPAC(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CCc1cnc[nH]1
InChIInChI=1S/C8H10N2O2.ClH/c11-8(12)4-2-1-3-7-5-9-6-10-7;/h2,4-6H,1,3H2,(H,9,10)(H,11,12);1H/b4-2+;
InChIKeyUUPZZJLMYVGPRS-VEELZWTKSA-N
MW202.64 g/mol
LogP1.40
Rot. Bonds4

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

(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride (PubChem CID 53230932) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride
PubChem CID53230932
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CCc1cnc[nH]1
InChIInChI=1S/C8H10N2O2.ClH/c11-8(12)4-2-1-3-7-5-9-6-10-7;/h2,4-6H,1,3H2,(H,9,10)(H,11,12);1H/b4-2+;
InChIKeyUUPZZJLMYVGPRS-VEELZWTKSA-N
XLogP1.40
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.40
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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CID 736715
Npc125754
CID 1178
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
CID 44323479
(Z)-but-2-enedioic acid;5-(3-pentoxypropyl)-1H-imidazole
CID 44323502
(Z)-but-2-enedioic acid;5-(3-hexoxypropyl)-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;hydrochloride?
The IUPAC name of (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride (CID 53230932) is (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/CCc1cnc[nH]1.
What is the InChIKey of (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride?
The InChIKey is UUPZZJLMYVGPRS-VEELZWTKSA-N. The full InChI is InChI=1S/C8H10N2O2.ClH/c11-8(12)4-2-1-3-7-5-9-6-10-7;/h2,4-6H,1,3H2,(H,9,10)(H,11,12);1H/b4-2+;.
What are the key properties of (E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride?
(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride has a molecular weight of 202.64 g/mol, XLogP of 1.40, 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;hydrochloride is sourced from PubChem (CID 53230932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).