ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide

C12H15BrN2O2 — CID 10566034

IUPACethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide
SMILESCCOC(=O)Cn1c[n+](C)c2ccccc21.[Br-]
InChIInChI=1S/C12H15N2O2.BrH/c1-3-16-12(15)8-14-9-13(2)10-6-4-5-7-11(10)14;/h4-7,9H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKeyXIXJFKVPLNYXCB-UHFFFAOYSA-M
MW299.17 g/mol
LogP-1.97
Rot. Bonds3

About ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide

ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide (PubChem CID 10566034) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide
PubChem CID10566034
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Nameethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide
SMILESCCOC(=O)Cn1c[n+](C)c2ccccc21.[Br-]
InChIInChI=1S/C12H15N2O2.BrH/c1-3-16-12(15)8-14-9-13(2)10-6-4-5-7-11(10)14;/h4-7,9H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKeyXIXJFKVPLNYXCB-UHFFFAOYSA-M
XLogP-1.97
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide?
The IUPAC name of ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide (CID 10566034) is ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide?
The canonical SMILES for ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide is CCOC(=O)Cn1c[n+](C)c2ccccc21.[Br-].
What is the InChIKey of ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide?
The InChIKey is XIXJFKVPLNYXCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2O2.BrH/c1-3-16-12(15)8-14-9-13(2)10-6-4-5-7-11(10)14;/h4-7,9H,3,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide?
ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide has a molecular weight of 299.17 g/mol, XLogP of -1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide is sourced from PubChem (CID 10566034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).