2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile

C10H14N2 — CID 53254564

IUPAC2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1cc(C#N)c(C(C)(C)C)[nH]1
InChIInChI=1S/C10H14N2/c1-7-5-8(6-11)9(12-7)10(2,3)4/h5,12H,1-4H3
InChIKeyWTNCWGWLVOZMQH-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.49
Rot. Bonds

About 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile

2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 53254564) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile
PubChem CID53254564
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1cc(C#N)c(C(C)(C)C)[nH]1
InChIInChI=1S/C10H14N2/c1-7-5-8(6-11)9(12-7)10(2,3)4/h5,12H,1-4H3
InChIKeyWTNCWGWLVOZMQH-UHFFFAOYSA-N
XLogP2.49
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-butyl-3,5-dimethyl-1H-pyrrole
CID 130016450
3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carbonitrile
CID 130076512
ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate
CID 14490480
1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone
CID 58907267
methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate
CID 10797098
5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile
CID 67905503
6-tert-butyl-5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 175662821
5-fluoro-2-methyl-1H-indole-7-carbonitrile
CID 130063688
2,6-ditert-butylpyridine-3,5-dicarbonitrile
CID 10377050
7-fluoro-2-methyl-1H-indole-4-carbonitrile
CID 130048520
4-tert-butyl-5-hydroxy-2-methylbenzonitrile
CID 117281522
benzene-1,2,4,5-tetracarbonitrile
CID 12838

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile (CID 53254564) is 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile is Cc1cc(C#N)c(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is WTNCWGWLVOZMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-7-5-8(6-11)9(12-7)10(2,3)4/h5,12H,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile?
2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 162.24 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 53254564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).