3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid

C12H12N2O2 — CID 117043065

IUPAC3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid
SMILESCN(c1cc[nH]c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c1-14(11-5-6-13-8-11)10-4-2-3-9(7-10)12(15)16/h2-8,13H,1H3,(H,15,16)
InChIKeyYFMMLWHPAKLFHR-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.48
Rot. Bonds3

About 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid

3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid (PubChem CID 117043065) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid
PubChem CID117043065
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid
SMILESCN(c1cc[nH]c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c1-14(11-5-6-13-8-11)10-4-2-3-9(7-10)12(15)16/h2-8,13H,1H3,(H,15,16)
InChIKeyYFMMLWHPAKLFHR-UHFFFAOYSA-N
XLogP2.48
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753
3-(N,3,4-trimethylanilino)benzoic acid
CID 117029291
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
N-[3-(aminomethyl)phenyl]-N-methyl-1H-pyrrol-3-amine
CID 117041527
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
3-(2-chloro-N-methylanilino)benzoic acid
CID 117029299
3-[methyl(thiophen-2-yl)amino]benzoic acid
CID 117043052
3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid
CID 115165501
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid?
The IUPAC name of 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid (CID 117043065) is 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid?
The canonical SMILES for 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid is CN(c1cc[nH]c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid?
The InChIKey is YFMMLWHPAKLFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-14(11-5-6-13-8-11)10-4-2-3-9(7-10)12(15)16/h2-8,13H,1H3,(H,15,16).
What are the key properties of 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid?
3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid is sourced from PubChem (CID 117043065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).