propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate

C8H9Cl2NO2 — CID 112725038

IUPACpropan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C8H9Cl2NO2/c1-4(2)13-8(12)6-3-5(9)7(10)11-6/h3-4,11H,1-2H3
InChIKeyNTDBGYLBSUHJEO-UHFFFAOYSA-N
MW222.07 g/mol
LogP2.89
Rot. Bonds2

About propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate

propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate (PubChem CID 112725038) has the molecular formula C8H9Cl2NO2 and a molecular weight of 222.07 g/mol. Its IUPAC name is propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate
PubChem CID112725038
Molecular FormulaC8H9Cl2NO2
Molecular Weight222.07 g/mol
Exact Mass221.00
IUPAC Namepropan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C8H9Cl2NO2/c1-4(2)13-8(12)6-3-5(9)7(10)11-6/h3-4,11H,1-2H3
InChIKeyNTDBGYLBSUHJEO-UHFFFAOYSA-N
XLogP2.89
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The IUPAC name of propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate (CID 112725038) is propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate is CC(C)OC(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The InChIKey is NTDBGYLBSUHJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO2/c1-4(2)13-8(12)6-3-5(9)7(10)11-6/h3-4,11H,1-2H3.
What are the key properties of propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate?
propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate has a molecular weight of 222.07 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 112725038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).