4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid

C16H14N2O2 — CID 3664651

IUPAC4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1
InChIInChI=1S/C16H14N2O2/c19-16(20)12-7-5-11(6-8-12)15(13-3-1-9-17-13)14-4-2-10-18-14/h1-10,15,17-18H,(H,19,20)
InChIKeyCMTXNTDFVMNRKW-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.22
Rot. Bonds4

About 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid

4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid (PubChem CID 3664651) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid
PubChem CID3664651
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1
InChIInChI=1S/C16H14N2O2/c19-16(20)12-7-5-11(6-8-12)15(13-3-1-9-17-13)14-4-2-10-18-14/h1-10,15,17-18H,(H,19,20)
InChIKeyCMTXNTDFVMNRKW-UHFFFAOYSA-N
XLogP3.22
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid (CID 3664651) is 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid is O=C(O)c1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1.
What is the InChIKey of 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid?
The InChIKey is CMTXNTDFVMNRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c19-16(20)12-7-5-11(6-8-12)15(13-3-1-9-17-13)14-4-2-10-18-14/h1-10,15,17-18H,(H,19,20).
What are the key properties of 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid?
4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1H-pyrrol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 3664651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).