2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one

C12H19NO — CID 63748723

IUPAC2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one
SMILESCCCCC(CC)C(=O)c1ccc[nH]1
InChIInChI=1S/C12H19NO/c1-3-5-7-10(4-2)12(14)11-8-6-9-13-11/h6,8-10,13H,3-5,7H2,1-2H3
InChIKeyDLRQDCJCOHSDKC-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.41
Rot. Bonds6

About 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one

2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one (PubChem CID 63748723) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one
PubChem CID63748723
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one
SMILESCCCCC(CC)C(=O)c1ccc[nH]1
InChIInChI=1S/C12H19NO/c1-3-5-7-10(4-2)12(14)11-8-6-9-13-11/h6,8-10,13H,3-5,7H2,1-2H3
InChIKeyDLRQDCJCOHSDKC-UHFFFAOYSA-N
XLogP3.41
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
N-(1-aminohexan-2-yl)-1H-pyrrole-2-carboxamide
CID 80697811
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
2-[methyl(pentan-2-yl)amino]-1-(1H-pyrrol-2-yl)ethanone
CID 43433568
6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione
CID 43338742
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
2-ethylhexanoic acid;toluene
CID 67379128
1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
CID 91608208
N'-(4-butylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 8968206
2-heptan-3-yl-1H-pyrrole
CID 151647430
N-(3-hydroxypentyl)-1H-pyrrole-2-carboxamide
CID 115703464

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one?
The IUPAC name of 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one (CID 63748723) is 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one.
What is the SMILES notation for 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one?
The canonical SMILES for 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one is CCCCC(CC)C(=O)c1ccc[nH]1.
What is the InChIKey of 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one?
The InChIKey is DLRQDCJCOHSDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-5-7-10(4-2)12(14)11-8-6-9-13-11/h6,8-10,13H,3-5,7H2,1-2H3.
What are the key properties of 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one?
2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one has a molecular weight of 193.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one is sourced from PubChem (CID 63748723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).