4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid

C12H11NO3 — CID 105470718

IUPAC4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(COc2ccccc2)c[nH]1
InChIInChI=1S/C12H11NO3/c14-12(15)11-6-9(7-13-11)8-16-10-4-2-1-3-5-10/h1-7,13H,8H2,(H,14,15)
InChIKeySBBJRYLPDOVJHP-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.29
Rot. Bonds4

About 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid

4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 105470718) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID105470718
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(COc2ccccc2)c[nH]1
InChIInChI=1S/C12H11NO3/c14-12(15)11-6-9(7-13-11)8-16-10-4-2-1-3-5-10/h1-7,13H,8H2,(H,14,15)
InChIKeySBBJRYLPDOVJHP-UHFFFAOYSA-N
XLogP2.29
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-hydroxyphenoxy)methyl]-1H-pyrrole-2-carboxylic acid
CID 105492230
4-(2-phenylethyl)-1H-pyrrole-2-carboxylic acid
CID 11845294
4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid
CID 57435161
2-bromo-4-(phenoxymethyl)benzoic acid
CID 117220284
2-bromo-5-(phenoxymethyl)benzoic acid
CID 117221773
4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
4-bromo-N'-(4-phenylmethoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9256346
4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid
CID 66955018
5-[(3-methylphenyl)methoxy]-4-oxo-1H-pyridine-2-carboxylic acid
CID 82017868
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
4-phenylmethoxybenzoic acid
CID 68896574
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053

Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid (CID 105470718) is 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(COc2ccccc2)c[nH]1.
What is the InChIKey of 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is SBBJRYLPDOVJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-12(15)11-6-9(7-13-11)8-16-10-4-2-1-3-5-10/h1-7,13H,8H2,(H,14,15).
What are the key properties of 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid?
4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 105470718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).