tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate

C9H11ClINO2 — CID 133058251

IUPACtert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(I)[nH]1
InChIInChI=1S/C9H11ClINO2/c1-9(2,3)14-8(13)6-4-5(10)7(11)12-6/h4,12H,1-3H3
InChIKeyUZGKMOBEKZODPF-UHFFFAOYSA-N
MW327.55 g/mol
LogP3.23
Rot. Bonds1

About tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate

tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate (PubChem CID 133058251) has the molecular formula C9H11ClINO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate
PubChem CID133058251
Molecular FormulaC9H11ClINO2
Molecular Weight327.55 g/mol
Exact Mass326.95
IUPAC Nametert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(I)[nH]1
InChIInChI=1S/C9H11ClINO2/c1-9(2,3)14-8(13)6-4-5(10)7(11)12-6/h4,12H,1-3H3
InChIKeyUZGKMOBEKZODPF-UHFFFAOYSA-N
XLogP3.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxylate
CID 86614809
tert-butyl 3-chloro-2-iodobenzoate
CID 135393983
tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate
CID 86620042
propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 112725038
tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate
CID 14342199
tert-butyl 4-amino-1H-pyrrole-2-carboxylate
CID 61310600
tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533291
tert-butyl 6-oxo-1H-pyrazine-2-carboxylate
CID 172999685
tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 137278556
tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate
CID 146627364
5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid
CID 136574708
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate (CID 133058251) is tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate is CC(C)(C)OC(=O)c1cc(Cl)c(I)[nH]1.
What is the InChIKey of tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate?
The InChIKey is UZGKMOBEKZODPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClINO2/c1-9(2,3)14-8(13)6-4-5(10)7(11)12-6/h4,12H,1-3H3.
What are the key properties of tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate?
tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate has a molecular weight of 327.55 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 133058251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).