tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate

C10H14BrNO2 — CID 139840271

IUPACtert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
SMILESCc1cc(Br)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C10H14BrNO2/c1-7-5-8(11)12(6-7)9(13)14-10(2,3)4/h5-6H,1-4H3
InChIKeyRSZLUMFLHBQSAW-UHFFFAOYSA-N
MW260.13 g/mol
LogP3.34
Rot. Bonds

About tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate

tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate (PubChem CID 139840271) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
PubChem CID139840271
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Nametert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
SMILESCc1cc(Br)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C10H14BrNO2/c1-7-5-8(11)12(6-7)9(13)14-10(2,3)4/h5-6H,1-4H3
InChIKeyRSZLUMFLHBQSAW-UHFFFAOYSA-N
XLogP3.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate
CID 169209538
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503
tert-butyl 4-bromo-2-ethylimidazole-1-carboxylate
CID 130115493
tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate
CID 169499987
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate
CID 169499919
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate (CID 139840271) is tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate is Cc1cc(Br)n(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate?
The InChIKey is RSZLUMFLHBQSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-7-5-8(11)12(6-7)9(13)14-10(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate?
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate has a molecular weight of 260.13 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate is sourced from PubChem (CID 139840271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).