ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole

C9H19NO — CID 142903338

IUPACethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole
SMILESCC.CC1C=CC(C)(C)N1O
InChIInChI=1S/C7H13NO.C2H6/c1-6-4-5-7(2,3)8(6)9;1-2/h4-6,9H,1-3H3;1-2H3
InChIKeyIJCNHIXCIRWQOX-UHFFFAOYSA-N
MW157.26 g/mol
LogP2.44
Rot. Bonds

About ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole

ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole (PubChem CID 142903338) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole.

Molecular Properties

Compound Nameethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole
PubChem CID142903338
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Nameethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole
SMILESCC.CC1C=CC(C)(C)N1O
InChIInChI=1S/C7H13NO.C2H6/c1-6-4-5-7(2,3)8(6)9;1-2/h4-6,9H,1-3H3;1-2H3
InChIKeyIJCNHIXCIRWQOX-UHFFFAOYSA-N
XLogP2.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole?
The IUPAC name of ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole (CID 142903338) is ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole.
What is the SMILES notation for ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole?
The canonical SMILES for ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole is CC.CC1C=CC(C)(C)N1O.
What is the InChIKey of ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole?
The InChIKey is IJCNHIXCIRWQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C2H6/c1-6-4-5-7(2,3)8(6)9;1-2/h4-6,9H,1-3H3;1-2H3.
What are the key properties of ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole?
ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole has a molecular weight of 157.26 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hydroxy-2,5,5-trimethyl-2H-pyrrole is sourced from PubChem (CID 142903338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).