propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate

C8H10ClNO2 — CID 112723005

IUPACpropan-2-yl 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C8H10ClNO2/c1-5(2)12-8(11)7-3-6(9)4-10-7/h3-5,10H,1-2H3
InChIKeyBRPOJAUFIAMFJB-UHFFFAOYSA-N
MW187.63 g/mol
LogP2.23
Rot. Bonds2

About propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate

propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 112723005) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID112723005
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namepropan-2-yl 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C8H10ClNO2/c1-5(2)12-8(11)7-3-6(9)4-10-7/h3-5,10H,1-2H3
InChIKeyBRPOJAUFIAMFJB-UHFFFAOYSA-N
XLogP2.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 52.23
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-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate (CID 112723005) is propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate is CC(C)OC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is BRPOJAUFIAMFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-5(2)12-8(11)7-3-6(9)4-10-7/h3-5,10H,1-2H3.
What are the key properties of propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate?
propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 187.63 g/mol, XLogP of 2.23, 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-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 112723005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).