(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

C6H6N2O2 — CID 736715

IUPAC(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKeyLOIYMIARKYCTBW-OWOJBTEDSA-N
MW138.13 g/mol
LogP0.51
Rot. Bonds2

About (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid (PubChem CID 736715) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
PubChem CID736715
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKeyLOIYMIARKYCTBW-OWOJBTEDSA-N
XLogP0.51
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid (CID 736715) is (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1cnc[nH]1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid?
The InChIKey is LOIYMIARKYCTBW-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+.
What are the key properties of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid?
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid has a molecular weight of 138.13 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 736715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).