2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride

C11H11ClN2O4 — CID 87813698

IUPAC2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride
SMILESO=C(O)C(C[n+]1c[nH]c2ccccc21)C(=O)O.[Cl-]
InChIInChI=1S/C11H10N2O4.ClH/c14-10(15)7(11(16)17)5-13-6-12-8-3-1-2-4-9(8)13;/h1-4,6-7H,5H2,(H2,14,15,16,17);1H
InChIKeyCNNIASWFVXVFQI-UHFFFAOYSA-N
MW270.67 g/mol
LogP-2.76
Rot. Bonds4

About 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride

2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride (PubChem CID 87813698) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride.

Molecular Properties

Compound Name2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride
PubChem CID87813698
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride
SMILESO=C(O)C(C[n+]1c[nH]c2ccccc21)C(=O)O.[Cl-]
InChIInChI=1S/C11H10N2O4.ClH/c14-10(15)7(11(16)17)5-13-6-12-8-3-1-2-4-9(8)13;/h1-4,6-7H,5H2,(H2,14,15,16,17);1H
InChIKeyCNNIASWFVXVFQI-UHFFFAOYSA-N
XLogP-2.76
TPSA94.27 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 5-2.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride?
The IUPAC name of 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride (CID 87813698) is 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride.
What is the SMILES notation for 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride?
The canonical SMILES for 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride is O=C(O)C(C[n+]1c[nH]c2ccccc21)C(=O)O.[Cl-].
What is the InChIKey of 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride?
The InChIKey is CNNIASWFVXVFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4.ClH/c14-10(15)7(11(16)17)5-13-6-12-8-3-1-2-4-9(8)13;/h1-4,6-7H,5H2,(H2,14,15,16,17);1H.
What are the key properties of 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride?
2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride has a molecular weight of 270.67 g/mol, XLogP of -2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride is sourced from PubChem (CID 87813698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).