4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid

C10H15ClN2O2 — CID 114603191

IUPAC4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid
SMILESCN(C)CCCn1cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H15ClN2O2/c1-12(2)4-3-5-13-7-8(11)6-9(13)10(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyAQFAYBPSNNNCAY-UHFFFAOYSA-N
MW230.69 g/mol
LogP1.79
Rot. Bonds5

About 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid

4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid (PubChem CID 114603191) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid
PubChem CID114603191
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid
SMILESCN(C)CCCn1cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H15ClN2O2/c1-12(2)4-3-5-13-7-8(11)6-9(13)10(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyAQFAYBPSNNNCAY-UHFFFAOYSA-N
XLogP1.79
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid (CID 114603191) is 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid is CN(C)CCCn1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid?
The InChIKey is AQFAYBPSNNNCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-12(2)4-3-5-13-7-8(11)6-9(13)10(14)15/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid?
4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid has a molecular weight of 230.69 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).