phenyl 1-methylpyrrole-2-carboxylate

C12H11NO2 — CID 15354293

IUPACphenyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)Oc1ccccc1
InChIInChI=1S/C12H11NO2/c1-13-9-5-8-11(13)12(14)15-10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyQCOPDSYIYTYZMR-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.24
Rot. Bonds2

About phenyl 1-methylpyrrole-2-carboxylate

phenyl 1-methylpyrrole-2-carboxylate (PubChem CID 15354293) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is phenyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namephenyl 1-methylpyrrole-2-carboxylate
PubChem CID15354293
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namephenyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)Oc1ccccc1
InChIInChI=1S/C12H11NO2/c1-13-9-5-8-11(13)12(14)15-10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyQCOPDSYIYTYZMR-UHFFFAOYSA-N
XLogP2.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
CID 7229032
phenyl 1-methylindole-2-carboxylate
CID 47299897
1-methylpyrrole-2-carbonyl fluoride
CID 119090351
[1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate
CID 769612
9H-fluoren-9-ylmethyl 1-methylpyrrole-2-carboxylate
CID 175706774
1-methylpyrrole-2-carboxamide;hydrochloride
CID 21428931
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554365
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 110134847
2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate
CID 55307618
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305

Frequently Asked Questions

What is the IUPAC name of phenyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of phenyl 1-methylpyrrole-2-carboxylate (CID 15354293) is phenyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for phenyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for phenyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 1-methylpyrrole-2-carboxylate?
The InChIKey is QCOPDSYIYTYZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-13-9-5-8-11(13)12(14)15-10-6-3-2-4-7-10/h2-9H,1H3.
What are the key properties of phenyl 1-methylpyrrole-2-carboxylate?
phenyl 1-methylpyrrole-2-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 15354293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).