benzyl 2-(bromomethyl)pyrrole-1-carboxylate

C13H12BrNO2 — CID 19421238

IUPACbenzyl 2-(bromomethyl)pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1cccc1CBr
InChIInChI=1S/C13H12BrNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyKKMHMUSVYMNUTR-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.57
Rot. Bonds3

About benzyl 2-(bromomethyl)pyrrole-1-carboxylate

benzyl 2-(bromomethyl)pyrrole-1-carboxylate (PubChem CID 19421238) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is benzyl 2-(bromomethyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(bromomethyl)pyrrole-1-carboxylate
PubChem CID19421238
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Namebenzyl 2-(bromomethyl)pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1cccc1CBr
InChIInChI=1S/C13H12BrNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyKKMHMUSVYMNUTR-UHFFFAOYSA-N
XLogP3.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate
CID 89372597
benzyl 4-bromoindole-1-carboxylate
CID 135393991
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 2-propylimidazole-1-carboxylate
CID 67949202
benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate
CID 127035496
benzyl 7-nitroindole-1-carboxylate
CID 135396809
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(bromomethyl)pyrrole-1-carboxylate?
The IUPAC name of benzyl 2-(bromomethyl)pyrrole-1-carboxylate (CID 19421238) is benzyl 2-(bromomethyl)pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 2-(bromomethyl)pyrrole-1-carboxylate?
The canonical SMILES for benzyl 2-(bromomethyl)pyrrole-1-carboxylate is O=C(OCc1ccccc1)n1cccc1CBr.
What is the InChIKey of benzyl 2-(bromomethyl)pyrrole-1-carboxylate?
The InChIKey is KKMHMUSVYMNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of benzyl 2-(bromomethyl)pyrrole-1-carboxylate?
benzyl 2-(bromomethyl)pyrrole-1-carboxylate has a molecular weight of 294.15 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(bromomethyl)pyrrole-1-carboxylate is sourced from PubChem (CID 19421238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).