1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C14H20N2O2 — CID 51073647

IUPAC1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCCCCCC2)c1
InChIInChI=1S/C14H20N2O2/c1-11(17)12-9-13(15-10-12)14(18)16-7-5-3-2-4-6-8-16/h9-10,15H,2-8H2,1H3
InChIKeyFEFRZPGDUTYGOM-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.62
Rot. Bonds2

About 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone

1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 51073647) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID51073647
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCCCCCC2)c1
InChIInChI=1S/C14H20N2O2/c1-11(17)12-9-13(15-10-12)14(18)16-7-5-3-2-4-6-8-16/h9-10,15H,2-8H2,1H3
InChIKeyFEFRZPGDUTYGOM-UHFFFAOYSA-N
XLogP2.62
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 62897768
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 134062277
1-[5-[4-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 54878244
ethyl 1-(4-acetyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 43409726
1-[5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 63103874
1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 95622903
4-acetyl-N-piperidin-1-yl-1H-pyrrole-2-carboxamide
CID 9083903
2-piperidin-1-ium-1-yl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9249698
1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 24616425
1-[4-(4-acetyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 51126331
1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9088492
N-[1-(4-acetyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 41470534

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 51073647) is 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=O)N2CCCCCCC2)c1.
What is the InChIKey of 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is FEFRZPGDUTYGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(17)12-9-13(15-10-12)14(18)16-7-5-3-2-4-6-8-16/h9-10,15H,2-8H2,1H3.
What are the key properties of 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 248.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 51073647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).