4,5-dichloro-1H-pyrrole-2-carbonitrile

C5H2Cl2N2 — CID 15171143

IUPAC4,5-dichloro-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C5H2Cl2N2/c6-4-1-3(2-8)9-5(4)7/h1,9H
InChIKeyUCSUBMWUHUAYBB-UHFFFAOYSA-N
MW160.99 g/mol
LogP2.19
Rot. Bonds

About 4,5-dichloro-1H-pyrrole-2-carbonitrile

4,5-dichloro-1H-pyrrole-2-carbonitrile (PubChem CID 15171143) has the molecular formula C5H2Cl2N2 and a molecular weight of 160.99 g/mol. Its IUPAC name is 4,5-dichloro-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4,5-dichloro-1H-pyrrole-2-carbonitrile
PubChem CID15171143
Molecular FormulaC5H2Cl2N2
Molecular Weight160.99 g/mol
Exact Mass159.96
IUPAC Name4,5-dichloro-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C5H2Cl2N2/c6-4-1-3(2-8)9-5(4)7/h1,9H
InChIKeyUCSUBMWUHUAYBB-UHFFFAOYSA-N
XLogP2.19
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.99
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4,5-dichloro-1H-pyrrole-2-carbonitrile (CID 15171143) is 4,5-dichloro-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4,5-dichloro-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4,5-dichloro-1H-pyrrole-2-carbonitrile is N#Cc1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 4,5-dichloro-1H-pyrrole-2-carbonitrile?
The InChIKey is UCSUBMWUHUAYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2N2/c6-4-1-3(2-8)9-5(4)7/h1,9H.
What are the key properties of 4,5-dichloro-1H-pyrrole-2-carbonitrile?
4,5-dichloro-1H-pyrrole-2-carbonitrile has a molecular weight of 160.99 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 15171143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).