(4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid

C13H16BrN3O2 — CID 135150259

IUPAC(4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1nc2c(Br)cccc2[nH]1)C(=O)O
InChIInChI=1S/C13H16BrN3O2/c1-13(2,3)17(12(18)19)7-10-15-9-6-4-5-8(14)11(9)16-10/h4-6H,7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyNYEMNVRTRGCIFQ-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.60
Rot. Bonds2

About (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid

(4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid (PubChem CID 135150259) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name(4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid
PubChem CID135150259
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1nc2c(Br)cccc2[nH]1)C(=O)O
InChIInChI=1S/C13H16BrN3O2/c1-13(2,3)17(12(18)19)7-10-15-9-6-4-5-8(14)11(9)16-10/h4-6H,7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyNYEMNVRTRGCIFQ-UHFFFAOYSA-N
XLogP3.60
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid?
The IUPAC name of (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid (CID 135150259) is (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid.
What is the SMILES notation for (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid?
The canonical SMILES for (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1nc2c(Br)cccc2[nH]1)C(=O)O.
What is the InChIKey of (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid?
The InChIKey is NYEMNVRTRGCIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-13(2,3)17(12(18)19)7-10-15-9-6-4-5-8(14)11(9)16-10/h4-6H,7H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid?
(4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid has a molecular weight of 326.19 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-benzimidazol-2-yl)methyl-tert-butylcarbamic acid is sourced from PubChem (CID 135150259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).