benzyl 2-(1H-pyrrol-2-yl)acetate

C13H13NO2 — CID 175566769

IUPACbenzyl 2-(1H-pyrrol-2-yl)acetate
SMILESO=C(Cc1ccc[nH]1)OCc1ccccc1
InChIInChI=1S/C13H13NO2/c15-13(9-12-7-4-8-14-12)16-10-11-5-2-1-3-6-11/h1-8,14H,9-10H2
InChIKeyQCOHPYBRRMSORB-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.30
Rot. Bonds4

About benzyl 2-(1H-pyrrol-2-yl)acetate

benzyl 2-(1H-pyrrol-2-yl)acetate (PubChem CID 175566769) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is benzyl 2-(1H-pyrrol-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1H-pyrrol-2-yl)acetate
PubChem CID175566769
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namebenzyl 2-(1H-pyrrol-2-yl)acetate
SMILESO=C(Cc1ccc[nH]1)OCc1ccccc1
InChIInChI=1S/C13H13NO2/c15-13(9-12-7-4-8-14-12)16-10-11-5-2-1-3-6-11/h1-8,14H,9-10H2
InChIKeyQCOHPYBRRMSORB-UHFFFAOYSA-N
XLogP2.30
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-(1H-indol-4-yl)acetate
CID 143599585
benzyl 2-aminoacetate
CID 122130027
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
benzyl 2-chloroacetate
CID 8786
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl but-3-enoate
CID 11019385
dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl propanoate;hydrochloride
CID 140986165
benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135770392
benzyl 2-(furan-2-yl)acetate
CID 11447250

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1H-pyrrol-2-yl)acetate?
The IUPAC name of benzyl 2-(1H-pyrrol-2-yl)acetate (CID 175566769) is benzyl 2-(1H-pyrrol-2-yl)acetate.
What is the SMILES notation for benzyl 2-(1H-pyrrol-2-yl)acetate?
The canonical SMILES for benzyl 2-(1H-pyrrol-2-yl)acetate is O=C(Cc1ccc[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1H-pyrrol-2-yl)acetate?
The InChIKey is QCOHPYBRRMSORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-13(9-12-7-4-8-14-12)16-10-11-5-2-1-3-6-11/h1-8,14H,9-10H2.
What are the key properties of benzyl 2-(1H-pyrrol-2-yl)acetate?
benzyl 2-(1H-pyrrol-2-yl)acetate has a molecular weight of 215.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1H-pyrrol-2-yl)acetate is sourced from PubChem (CID 175566769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).