methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate

C12H11BrN2O2 — CID 162737630

IUPACmethyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate
SMILESCOC(=O)c1ccc2nc3n(c2c1)CCC3Br
InChIInChI=1S/C12H11BrN2O2/c1-17-12(16)7-2-3-9-10(6-7)15-5-4-8(13)11(15)14-9/h2-3,6,8H,4-5H2,1H3
InChIKeyCQEYVCRWQORYPQ-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.66
Rot. Bonds1

About methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate

methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate (PubChem CID 162737630) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate
PubChem CID162737630
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Namemethyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate
SMILESCOC(=O)c1ccc2nc3n(c2c1)CCC3Br
InChIInChI=1S/C12H11BrN2O2/c1-17-12(16)7-2-3-9-10(6-7)15-5-4-8(13)11(15)14-9/h2-3,6,8H,4-5H2,1H3
InChIKeyCQEYVCRWQORYPQ-UHFFFAOYSA-N
XLogP2.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methyl-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylate
CID 162737774
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 146609015
methyl phenazine-2-carboxylate
CID 617185
methyl 3-acetylbenzimidazole-5-carboxylate
CID 12795316
methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706021
methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 151046030
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734
methyl 2-bromo-1-methylindole-6-carboxylate
CID 131471893
methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate
CID 166667370
CID 174010576
CID 174010576

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate?
The IUPAC name of methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate (CID 162737630) is methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate.
What is the SMILES notation for methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate?
The canonical SMILES for methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate is COC(=O)c1ccc2nc3n(c2c1)CCC3Br.
What is the InChIKey of methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate?
The InChIKey is CQEYVCRWQORYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-17-12(16)7-2-3-9-10(6-7)15-5-4-8(13)11(15)14-9/h2-3,6,8H,4-5H2,1H3.
What are the key properties of methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate?
methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate has a molecular weight of 295.14 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carboxylate is sourced from PubChem (CID 162737630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).