methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide

C12H16BrN3O2 — CID 6602702

IUPACmethyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)OC
InChIInChI=1S/C12H15N3O2.BrH/c1-3-14-9-6-4-5-7-10(9)15(12(14)13)8-11(16)17-2;/h4-7,13H,3,8H2,1-2H3;1H/b13-12+;
InChIKeyTWIUADMBHBQTRD-UEIGIMKUSA-N
MW314.18 g/mol
LogP1.69
Rot. Bonds3

About methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide

methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide (PubChem CID 6602702) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide
PubChem CID6602702
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Namemethyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)OC
InChIInChI=1S/C12H15N3O2.BrH/c1-3-14-9-6-4-5-7-10(9)15(12(14)13)8-11(16)17-2;/h4-7,13H,3,8H2,1-2H3;1H/b13-12+;
InChIKeyTWIUADMBHBQTRD-UEIGIMKUSA-N
XLogP1.69
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide?
The IUPAC name of methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide (CID 6602702) is methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide.
What is the SMILES notation for methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide?
The canonical SMILES for methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide is Br.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)OC.
What is the InChIKey of methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide?
The InChIKey is TWIUADMBHBQTRD-UEIGIMKUSA-N. The full InChI is InChI=1S/C12H15N3O2.BrH/c1-3-14-9-6-4-5-7-10(9)15(12(14)13)8-11(16)17-2;/h4-7,13H,3,8H2,1-2H3;1H/b13-12+;.
What are the key properties of methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide?
methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide has a molecular weight of 314.18 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide is sourced from PubChem (CID 6602702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).