1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile

C10H14N2O — CID 114651685

IUPAC1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile
SMILESCCC(C)(O)Cn1cccc1C#N
InChIInChI=1S/C10H14N2O/c1-3-10(2,13)8-12-6-4-5-9(12)7-11/h4-6,13H,3,8H2,1-2H3
InChIKeyAKQSLVLZBABZSW-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.52
Rot. Bonds3

About 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile

1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile (PubChem CID 114651685) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile
PubChem CID114651685
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile
SMILESCCC(C)(O)Cn1cccc1C#N
InChIInChI=1S/C10H14N2O/c1-3-10(2,13)8-12-6-4-5-9(12)7-11/h4-6,13H,3,8H2,1-2H3
InChIKeyAKQSLVLZBABZSW-UHFFFAOYSA-N
XLogP1.52
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-hydroxypropyl]pyrrole-2-carbonitrile
CID 106932986
N-tert-butyl-2-(2-cyanopyrrol-1-yl)acetamide
CID 114652595
1-(methoxymethyl)pyrrole-2-carbonitrile
CID 112692720
1-(4-cyano-4-methylpentyl)pyrrole-2-carbonitrile
CID 114650903
1-(2-bromoethyl)pyrrole-2-carbonitrile
CID 114650712
1-(3-chloropropyl)pyrrole-2-carbonitrile
CID 114650702
1-(2,2-difluoroethyl)pyrrole-2-carbonitrile
CID 84650304
1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile
CID 130844805
1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile
CID 114650728
1-(4-chlorobutyl)pyrrole-2-carbonitrile
CID 114650701
N-butan-2-yl-2-(2-cyanopyrrol-1-yl)acetamide
CID 114652623
2-methyl-1-(2-phenylimidazol-1-yl)butan-2-ol
CID 114495862

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile (CID 114651685) is 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile is CCC(C)(O)Cn1cccc1C#N.
What is the InChIKey of 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile?
The InChIKey is AKQSLVLZBABZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-10(2,13)8-12-6-4-5-9(12)7-11/h4-6,13H,3,8H2,1-2H3.
What are the key properties of 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile?
1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile has a molecular weight of 178.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114651685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).