1-tert-butyl-3-chloropyrrole

C8H12ClN — CID 10080626

IUPAC1-tert-butyl-3-chloropyrrole
SMILESCC(C)(C)n1ccc(Cl)c1
InChIInChI=1S/C8H12ClN/c1-8(2,3)10-5-4-7(9)6-10/h4-6H,1-3H3
InChIKeyIDKWEDYIPUPUJU-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.90
Rot. Bonds

About 1-tert-butyl-3-chloropyrrole

1-tert-butyl-3-chloropyrrole (PubChem CID 10080626) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 1-tert-butyl-3-chloropyrrole.

Molecular Properties

Compound Name1-tert-butyl-3-chloropyrrole
PubChem CID10080626
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name1-tert-butyl-3-chloropyrrole
SMILESCC(C)(C)n1ccc(Cl)c1
InChIInChI=1S/C8H12ClN/c1-8(2,3)10-5-4-7(9)6-10/h4-6H,1-3H3
InChIKeyIDKWEDYIPUPUJU-UHFFFAOYSA-N
XLogP2.90
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-methylpyrrole
CID 12756090
tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane
CID 4020862
3-chloro-1-ethylpyrrole
CID 54215329
1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide
CID 154667911
3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrrole
CID 135194036
tert-butyl-(1-tert-butylpyrrol-3-yl)-cyclopentylphosphane
CID 140767989
(3R)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
CID 55277492
(3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
CID 130665458
(1-tert-butylpyrrol-3-yl)-[2-(4-chlorophenyl)morpholin-4-yl]methanone
CID 56751067
1,3,4-tritert-butylpyrrole
CID 24977707
tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate
CID 175182745
2-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)propan-2-ol
CID 116990246

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloropyrrole?
The IUPAC name of 1-tert-butyl-3-chloropyrrole (CID 10080626) is 1-tert-butyl-3-chloropyrrole.
What is the SMILES notation for 1-tert-butyl-3-chloropyrrole?
The canonical SMILES for 1-tert-butyl-3-chloropyrrole is CC(C)(C)n1ccc(Cl)c1.
What is the InChIKey of 1-tert-butyl-3-chloropyrrole?
The InChIKey is IDKWEDYIPUPUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-8(2,3)10-5-4-7(9)6-10/h4-6H,1-3H3.
What are the key properties of 1-tert-butyl-3-chloropyrrole?
1-tert-butyl-3-chloropyrrole has a molecular weight of 157.64 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloropyrrole is sourced from PubChem (CID 10080626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).