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

C12H12N2O2 — CID 116938715

IUPAC3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid
SMILESNC(c1cc[nH]c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c13-11(10-4-5-14-7-10)8-2-1-3-9(6-8)12(15)16/h1-7,11,14H,13H2,(H,15,16)
InChIKeyPZRNMCMWBZOIFA-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.76
Rot. Bonds3

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

3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid (PubChem CID 116938715) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid
PubChem CID116938715
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid
SMILESNC(c1cc[nH]c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c13-11(10-4-5-14-7-10)8-2-1-3-9(6-8)12(15)16/h1-7,11,14H,13H2,(H,15,16)
InChIKeyPZRNMCMWBZOIFA-UHFFFAOYSA-N
XLogP1.76
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[amino-(3-fluorophenyl)methyl]benzoic acid
CID 116938725
3-[amino-(3,4-difluorophenyl)methyl]benzoic acid
CID 116938711
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
diphenylmethanamine;3-hydroxybenzoic acid
CID 3075100
benzoic acid;diphenylmethanamine
CID 3075109
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
3-[amino-(2,5-difluorophenyl)methyl]benzoic acid
CID 116938710
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
2,3-diamino-3-(1H-pyrrol-3-yl)propanoic acid
CID 116942235
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
3-[amino(cyclobutyl)methyl]benzoic acid
CID 105457514

Frequently Asked Questions

What is the IUPAC name of 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid (CID 116938715) is 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid is NC(c1cc[nH]c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid?
The InChIKey is PZRNMCMWBZOIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-11(10-4-5-14-7-10)8-2-1-3-9(6-8)12(15)16/h1-7,11,14H,13H2,(H,15,16).
What are the key properties of 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid?
3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 116938715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).