2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone

C13H19NO — CID 114457367

IUPAC2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CC1CCCCCC1)c1ccc[nH]1
InChIInChI=1S/C13H19NO/c15-13(12-8-5-9-14-12)10-11-6-3-1-2-4-7-11/h5,8-9,11,14H,1-4,6-7,10H2
InChIKeyQKXBHBNGPCAPIR-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.56
Rot. Bonds3

About 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone

2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 114457367) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone
PubChem CID114457367
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CC1CCCCCC1)c1ccc[nH]1
InChIInChI=1S/C13H19NO/c15-13(12-8-5-9-14-12)10-11-6-3-1-2-4-7-11/h5,8-9,11,14H,1-4,6-7,10H2
InChIKeyQKXBHBNGPCAPIR-UHFFFAOYSA-N
XLogP3.56
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone (CID 114457367) is 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone is O=C(CC1CCCCCC1)c1ccc[nH]1.
What is the InChIKey of 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is QKXBHBNGPCAPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c15-13(12-8-5-9-14-12)10-11-6-3-1-2-4-7-11/h5,8-9,11,14H,1-4,6-7,10H2.
What are the key properties of 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone?
2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 205.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 114457367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).