(1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone

C17H16NO+ — CID 23872162

IUPAC(1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
SMILESCC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1
InChIInChI=1S/C17H16NO/c1-2-18(11-5-6-12-18)17(19)16-10-9-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3/q+1
InChIKeyBMQWLVKZOKZKID-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.86
Rot. Bonds2

About (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone

(1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone (PubChem CID 23872162) has the molecular formula C17H16NO+ and a molecular weight of 250.32 g/mol. Its IUPAC name is (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
PubChem CID23872162
Molecular FormulaC17H16NO+
Molecular Weight250.32 g/mol
Exact Mass250.12
IUPAC Name(1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone
SMILESCC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1
InChIInChI=1S/C17H16NO/c1-2-18(11-5-6-12-18)17(19)16-10-9-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3/q+1
InChIKeyBMQWLVKZOKZKID-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone (CID 23872162) is (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone is CC[N+]1(C(=O)c2ccc3ccccc3c2)C=CC=C1.
What is the InChIKey of (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone?
The InChIKey is BMQWLVKZOKZKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO/c1-2-18(11-5-6-12-18)17(19)16-10-9-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3/q+1.
What are the key properties of (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone?
(1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone has a molecular weight of 250.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrol-1-ium-1-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 23872162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).