methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate

C14H14BrNO2 — CID 162744008

IUPACmethyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1Cc1ccccc1CBr
InChIInChI=1S/C14H14BrNO2/c1-18-14(17)13-7-4-8-16(13)10-12-6-3-2-5-11(12)9-15/h2-8H,9-10H2,1H3
InChIKeyDXHNLSJQAZKTLO-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.22
Rot. Bonds4

About methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate

methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 162744008) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate
PubChem CID162744008
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Namemethyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1Cc1ccccc1CBr
InChIInChI=1S/C14H14BrNO2/c1-18-14(17)13-7-4-8-16(13)10-12-6-3-2-5-11(12)9-15/h2-8H,9-10H2,1H3
InChIKeyDXHNLSJQAZKTLO-UHFFFAOYSA-N
XLogP3.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.22
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

1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 13331296
Ethyl 1-methylpyrrole-2-carboxylate
CID 90112
Methyl 1-methylpyrrole-2-carboxylate
CID 142178
methyl 4-phenyl-1H-pyrrole-2-carboxylate
CID 11593641
[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4783829
Ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453845
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate (CID 162744008) is methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate is COC(=O)c1cccn1Cc1ccccc1CBr.
What is the InChIKey of methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is DXHNLSJQAZKTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-18-14(17)13-7-4-8-16(13)10-12-6-3-2-5-11(12)9-15/h2-8H,9-10H2,1H3.
What are the key properties of methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate?
methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 308.18 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 162744008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).