1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate

C11H10N2O4 — CID 139048844

IUPAC1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)O.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C4H4O4/c1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-2-4(7)8/h1-5H,(H,8,9);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXWJQEVCIGCQTNQ-BTJKTKAUSA-N
MW234.21 g/mol
LogP-0.64
Rot. Bonds2

About 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate

1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 139048844) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID139048844
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)O.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C4H4O4/c1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-2-4(7)8/h1-5H,(H,8,9);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXWJQEVCIGCQTNQ-BTJKTKAUSA-N
XLogP-0.64
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Related Compounds

1H-benzimidazol-3-ium;2,2,2-trifluoroacetate
CID 67250353
(Z)-but-2-enedioate;bis(triphenylstannanylium)
CID 70463220
azanium (E)-4-hydroxy-4-oxobut-2-enoate
CID 86747612
diazanium;but-2-enedioate;but-2-enedioic acid
CID 158249134
bis((E)-but-2-enedioic acid);quinolin-1-ium
CID 11602969
azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate
CID 139697277
(E)-but-2-enedioate;bis(diphenylphosphanium)
CID 160830122
4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium
CID 71367906
(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid
CID 12618365
bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)
CID 139196579
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
aniline;but-2-enedioic acid
CID 160758978

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 139048844) is 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)O.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is XWJQEVCIGCQTNQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C7H6N2.C4H4O4/c1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-2-4(7)8/h1-5H,(H,8,9);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 234.21 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 139048844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).