4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid

C8H12N2O2 — CID 66955018

IUPAC4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid
SMILESCN(C)Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-10(2)5-6-3-7(8(11)12)9-4-6/h3-4,9H,5H2,1-2H3,(H,11,12)
InChIKeyAVNNKKFKAUWXRM-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.77
Rot. Bonds3

About 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid

4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 66955018) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID66955018
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid
SMILESCN(C)Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-10(2)5-6-3-7(8(11)12)9-4-6/h3-4,9H,5H2,1-2H3,(H,11,12)
InChIKeyAVNNKKFKAUWXRM-UHFFFAOYSA-N
XLogP0.77
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid (CID 66955018) is 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid is CN(C)Cc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is AVNNKKFKAUWXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-10(2)5-6-3-7(8(11)12)9-4-6/h3-4,9H,5H2,1-2H3,(H,11,12).
What are the key properties of 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid?
4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 66955018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).