(E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid

C11H8N2O3 — CID 166642126

IUPAC(E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid
SMILESO=Cc1cc(/C=C/C(=O)O)c2nc[nH]c2c1
InChIInChI=1S/C11H8N2O3/c14-5-7-3-8(1-2-10(15)16)11-9(4-7)12-6-13-11/h1-6H,(H,12,13)(H,15,16)/b2-1+
InChIKeyVFIYNHUNAPMFQG-OWOJBTEDSA-N
MW216.20 g/mol
LogP1.47
Rot. Bonds3

About (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid

(E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid (PubChem CID 166642126) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid
PubChem CID166642126
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name(E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid
SMILESO=Cc1cc(/C=C/C(=O)O)c2nc[nH]c2c1
InChIInChI=1S/C11H8N2O3/c14-5-7-3-8(1-2-10(15)16)11-9(4-7)12-6-13-11/h1-6H,(H,12,13)(H,15,16)/b2-1+
InChIKeyVFIYNHUNAPMFQG-OWOJBTEDSA-N
XLogP1.47
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid (CID 166642126) is (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid is O=Cc1cc(/C=C/C(=O)O)c2nc[nH]c2c1.
What is the InChIKey of (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid?
The InChIKey is VFIYNHUNAPMFQG-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-5-7-3-8(1-2-10(15)16)11-9(4-7)12-6-13-11/h1-6H,(H,12,13)(H,15,16)/b2-1+.
What are the key properties of (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid?
(E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid has a molecular weight of 216.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-formyl-1H-benzimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 166642126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).