3-(dimethylamino)benzoic acid;1H-pyrrole

C13H16N2O2 — CID 174771753

IUPAC3-(dimethylamino)benzoic acid;1H-pyrrole
SMILESCN(C)c1cccc(C(=O)O)c1.c1cc[nH]c1
InChIInChI=1S/C9H11NO2.C4H5N/c1-10(2)8-5-3-4-7(6-8)9(11)12;1-2-4-5-3-1/h3-6H,1-2H3,(H,11,12);1-5H
InChIKeyKOPYMZSUCMQKNQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.47
Rot. Bonds2

About 3-(dimethylamino)benzoic acid;1H-pyrrole

3-(dimethylamino)benzoic acid;1H-pyrrole (PubChem CID 174771753) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(dimethylamino)benzoic acid;1H-pyrrole.

Molecular Properties

Compound Name3-(dimethylamino)benzoic acid;1H-pyrrole
PubChem CID174771753
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(dimethylamino)benzoic acid;1H-pyrrole
SMILESCN(C)c1cccc(C(=O)O)c1.c1cc[nH]c1
InChIInChI=1S/C9H11NO2.C4H5N/c1-10(2)8-5-3-4-7(6-8)9(11)12;1-2-4-5-3-1/h3-6H,1-2H3,(H,11,12);1-5H
InChIKeyKOPYMZSUCMQKNQ-UHFFFAOYSA-N
XLogP2.47
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid
CID 117043065
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
1-[3-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 18686743
1-[3-(dimethylamino)phenyl]butan-1-one
CID 67236885
3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926
[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium
CID 20792439
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
1-[3-(dimethylamino)phenyl]prop-2-en-1-one
CID 19375664
3-(dimethylamino)-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 43390448
N-[(2R)-butan-2-yl]-3-(dimethylamino)benzamide
CID 25345776
N-butan-2-yl-3-(dimethylamino)benzamide
CID 17310829

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)benzoic acid;1H-pyrrole?
The IUPAC name of 3-(dimethylamino)benzoic acid;1H-pyrrole (CID 174771753) is 3-(dimethylamino)benzoic acid;1H-pyrrole.
What is the SMILES notation for 3-(dimethylamino)benzoic acid;1H-pyrrole?
The canonical SMILES for 3-(dimethylamino)benzoic acid;1H-pyrrole is CN(C)c1cccc(C(=O)O)c1.c1cc[nH]c1.
What is the InChIKey of 3-(dimethylamino)benzoic acid;1H-pyrrole?
The InChIKey is KOPYMZSUCMQKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C4H5N/c1-10(2)8-5-3-4-7(6-8)9(11)12;1-2-4-5-3-1/h3-6H,1-2H3,(H,11,12);1-5H.
What are the key properties of 3-(dimethylamino)benzoic acid;1H-pyrrole?
3-(dimethylamino)benzoic acid;1H-pyrrole has a molecular weight of 232.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)benzoic acid;1H-pyrrole is sourced from PubChem (CID 174771753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).