ethane;2,3,4-trimethyl-1H-pyrrole

C9H17N — CID 54386000

IUPACethane;2,3,4-trimethyl-1H-pyrrole
SMILESCC.Cc1c[nH]c(C)c1C
InChIInChI=1S/C7H11N.C2H6/c1-5-4-8-7(3)6(5)2;1-2/h4,8H,1-3H3;1-2H3
InChIKeyLUQNRWDNYBAHJW-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.97
Rot. Bonds

About ethane;2,3,4-trimethyl-1H-pyrrole

ethane;2,3,4-trimethyl-1H-pyrrole (PubChem CID 54386000) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is ethane;2,3,4-trimethyl-1H-pyrrole.

Molecular Properties

Compound Nameethane;2,3,4-trimethyl-1H-pyrrole
PubChem CID54386000
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Nameethane;2,3,4-trimethyl-1H-pyrrole
SMILESCC.Cc1c[nH]c(C)c1C
InChIInChI=1S/C7H11N.C2H6/c1-5-4-8-7(3)6(5)2;1-2/h4,8H,1-3H3;1-2H3
InChIKeyLUQNRWDNYBAHJW-UHFFFAOYSA-N
XLogP2.97
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

Ketone, 2,4-dimethylpyrrol-3-yl methyl
CID 15163
2-Methylpyrrole
CID 12489
2,4-Dimethylpyrrole
CID 39539
2-Phenylpyrrole
CID 72898
2,4-Dimethyl-3-ethylpyrrole
CID 10600
4,5,6,7-Tetrahydroindole
CID 97429
2-Ethylpyrrole
CID 137075
1H-Pyrrole-2-methanamine, N-(phenylmethyl)-
CID 413448
N-methyl,N-(benzyl),N-(pyrrol-2-ylmethyl)amine
CID 11805737
2-tert-butyl-1H-pyrrole
CID 220945
2,3-Dimethyl-1H-pyrrole
CID 39538
2,3,4-Trimethyl-1H-pyrrole
CID 572717

Frequently Asked Questions

What is the IUPAC name of ethane;2,3,4-trimethyl-1H-pyrrole?
The IUPAC name of ethane;2,3,4-trimethyl-1H-pyrrole (CID 54386000) is ethane;2,3,4-trimethyl-1H-pyrrole.
What is the SMILES notation for ethane;2,3,4-trimethyl-1H-pyrrole?
The canonical SMILES for ethane;2,3,4-trimethyl-1H-pyrrole is CC.Cc1c[nH]c(C)c1C.
What is the InChIKey of ethane;2,3,4-trimethyl-1H-pyrrole?
The InChIKey is LUQNRWDNYBAHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C2H6/c1-5-4-8-7(3)6(5)2;1-2/h4,8H,1-3H3;1-2H3.
What are the key properties of ethane;2,3,4-trimethyl-1H-pyrrole?
ethane;2,3,4-trimethyl-1H-pyrrole has a molecular weight of 139.24 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,4-trimethyl-1H-pyrrole is sourced from PubChem (CID 54386000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).