(E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid

C11H10N2O3 — CID 134613300

IUPAC(E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(CO)ccc2[nH]cnc12
InChIInChI=1S/C11H10N2O3/c14-5-7-1-3-9-11(13-6-12-9)8(7)2-4-10(15)16/h1-4,6,14H,5H2,(H,12,13)(H,15,16)/b4-2+
InChIKeyZMIWUZDGQWATTL-DUXPYHPUSA-N
MW218.21 g/mol
LogP1.15
Rot. Bonds3

About (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid

(E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid (PubChem CID 134613300) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid
PubChem CID134613300
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(CO)ccc2[nH]cnc12
InChIInChI=1S/C11H10N2O3/c14-5-7-1-3-9-11(13-6-12-9)8(7)2-4-10(15)16/h1-4,6,14H,5H2,(H,12,13)(H,15,16)/b4-2+
InChIKeyZMIWUZDGQWATTL-DUXPYHPUSA-N
XLogP1.15
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid (CID 134613300) is (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1c(CO)ccc2[nH]cnc12.
What is the InChIKey of (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid?
The InChIKey is ZMIWUZDGQWATTL-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-5-7-1-3-9-11(13-6-12-9)8(7)2-4-10(15)16/h1-4,6,14H,5H2,(H,12,13)(H,15,16)/b4-2+.
What are the key properties of (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 134613300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).