propyl 4,5-dichloro-1H-pyrrole-2-carboxylate

C8H9Cl2NO2 — CID 78846725

IUPACpropyl 4,5-dichloro-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C8H9Cl2NO2/c1-2-3-13-8(12)6-4-5(9)7(10)11-6/h4,11H,2-3H2,1H3
InChIKeySBXNHOXFQSJNEH-UHFFFAOYSA-N
MW222.07 g/mol
LogP2.89
Rot. Bonds3

About propyl 4,5-dichloro-1H-pyrrole-2-carboxylate

propyl 4,5-dichloro-1H-pyrrole-2-carboxylate (PubChem CID 78846725) has the molecular formula C8H9Cl2NO2 and a molecular weight of 222.07 g/mol. Its IUPAC name is propyl 4,5-dichloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropyl 4,5-dichloro-1H-pyrrole-2-carboxylate
PubChem CID78846725
Molecular FormulaC8H9Cl2NO2
Molecular Weight222.07 g/mol
Exact Mass221.00
IUPAC Namepropyl 4,5-dichloro-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C8H9Cl2NO2/c1-2-3-13-8(12)6-4-5(9)7(10)11-6/h4,11H,2-3H2,1H3
InChIKeySBXNHOXFQSJNEH-UHFFFAOYSA-N
XLogP2.89
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

[3-(methylamino)-3-oxopropyl] 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 71978770
propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 112725038
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
propyl 2,5-dichlorobenzoate
CID 43389536
propyl 2,3,5-trichlorobenzoate
CID 22448170
propyl 3-chloro-1,2-thiazole-5-carboxylate
CID 150025641
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
N-(2-amino-2-ethylbutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 81484379
2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid
CID 119098713
methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952949
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
[4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 78846665

Frequently Asked Questions

What is the IUPAC name of propyl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The IUPAC name of propyl 4,5-dichloro-1H-pyrrole-2-carboxylate (CID 78846725) is propyl 4,5-dichloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propyl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for propyl 4,5-dichloro-1H-pyrrole-2-carboxylate is CCCOC(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of propyl 4,5-dichloro-1H-pyrrole-2-carboxylate?
The InChIKey is SBXNHOXFQSJNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO2/c1-2-3-13-8(12)6-4-5(9)7(10)11-6/h4,11H,2-3H2,1H3.
What are the key properties of propyl 4,5-dichloro-1H-pyrrole-2-carboxylate?
propyl 4,5-dichloro-1H-pyrrole-2-carboxylate has a molecular weight of 222.07 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4,5-dichloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 78846725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).