tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate

C10H13Cl2NO2 — CID 139840186

IUPACtert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
SMILESCc1cc(Cl)n(C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C10H13Cl2NO2/c1-6-5-7(11)13(8(6)12)9(14)15-10(2,3)4/h5H,1-4H3
InChIKeyOGTGDAVMBGTSHI-UHFFFAOYSA-N
MW250.12 g/mol
LogP3.89
Rot. Bonds

About tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate

tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate (PubChem CID 139840186) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
PubChem CID139840186
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Nametert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
SMILESCc1cc(Cl)n(C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C10H13Cl2NO2/c1-6-5-7(11)13(8(6)12)9(14)15-10(2,3)4/h5H,1-4H3
InChIKeyOGTGDAVMBGTSHI-UHFFFAOYSA-N
XLogP3.89
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
CID 143547748
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CID 11995395
[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
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1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
CID 177063934
tert-butyl 5-ethyl-2-methylimidazole-1-carboxylate
CID 59476393
1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
CID 129244554
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
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CID 67212019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate (CID 139840186) is tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate is Cc1cc(Cl)n(C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate?
The InChIKey is OGTGDAVMBGTSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO2/c1-6-5-7(11)13(8(6)12)9(14)15-10(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate?
tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate has a molecular weight of 250.12 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate is sourced from PubChem (CID 139840186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).