3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid

C6H2Cl2N2O2 — CID 25137683

IUPAC3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1[nH]c(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl2N2O2/c7-3-2(1-9)10-5(4(3)8)6(11)12/h10H,(H,11,12)
InChIKeyKUQOOKMSGOFLNK-UHFFFAOYSA-N
MW205.00 g/mol
LogP1.89
Rot. Bonds1

About 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid

3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid (PubChem CID 25137683) has the molecular formula C6H2Cl2N2O2 and a molecular weight of 205.00 g/mol. Its IUPAC name is 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid
PubChem CID25137683
Molecular FormulaC6H2Cl2N2O2
Molecular Weight205.00 g/mol
Exact Mass203.95
IUPAC Name3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1[nH]c(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl2N2O2/c7-3-2(1-9)10-5(4(3)8)6(11)12/h10H,(H,11,12)
InChIKeyKUQOOKMSGOFLNK-UHFFFAOYSA-N
XLogP1.89
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.00
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid (CID 25137683) is 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid is N#Cc1[nH]c(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid?
The InChIKey is KUQOOKMSGOFLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2N2O2/c7-3-2(1-9)10-5(4(3)8)6(11)12/h10H,(H,11,12).
What are the key properties of 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid?
3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid has a molecular weight of 205.00 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-cyano-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 25137683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).