2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole

C16H26N2 — CID 162279365

IUPAC2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=NC=CC1.CC(C)(C)C1=NCC=C1
InChIInChI=1S/2C8H13N/c2*1-8(2,3)7-5-4-6-9-7/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3
InChIKeyBQYNVWKXMKZJNA-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.43
Rot. Bonds

About 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole

2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole (PubChem CID 162279365) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole
PubChem CID162279365
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=NC=CC1.CC(C)(C)C1=NCC=C1
InChIInChI=1S/2C8H13N/c2*1-8(2,3)7-5-4-6-9-7/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3
InChIKeyBQYNVWKXMKZJNA-UHFFFAOYSA-N
XLogP4.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium
CID 59873790
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
6-Tert-butyl-5-propan-2-ylpyrrolo[3,2-b]pyrrole
CID 90310331
5-(2,2-dimethylpropyl)-2-methyl-2H-pyrrole
CID 91598849
(Z)-N-ethenyl-2,2-dimethylhex-4-en-3-imine
CID 129035901
4,4-Dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine
CID 129067533
5-(2,2-dimethylpropyl)-2H-pyrrole
CID 132099625
5-tert-butyl-3aH-pyrrolo[3,2-b]pyridine
CID 134271414
(Z)-N-ethenyl-6,6-dimethylhept-2-en-4-imine
CID 134549794
3-tert-butyl-5-(5-tert-butyl-2H-pyrrol-2-yl)-2H-pyrrole
CID 138525050
(2Z,7Z)-4-N,6-N-bis(ethenyl)-5,5-dimethylnona-2,7-diene-4,6-diimine
CID 139476021
(Z)-2,2-dimethyl-N-[(Z)-prop-1-enyl]hex-4-en-3-imine
CID 139493098

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole?
The IUPAC name of 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole (CID 162279365) is 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole.
What is the SMILES notation for 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole?
The canonical SMILES for 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole is CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NCC=C1.
What is the InChIKey of 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole?
The InChIKey is BQYNVWKXMKZJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N/c2*1-8(2,3)7-5-4-6-9-7/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3.
What are the key properties of 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole?
2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole has a molecular weight of 246.40 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole is sourced from PubChem (CID 162279365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).