2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione

C16H13NO2 — CID 11021338

IUPAC2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione
SMILESCc1cc(C2=CC(=O)c3ccccc3C2=O)c(C)[nH]1
InChIInChI=1S/C16H13NO2/c1-9-7-13(10(2)17-9)14-8-15(18)11-5-3-4-6-12(11)16(14)19/h3-8,17H,1-2H3
InChIKeyUHATZWVOLWRXHZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.09
Rot. Bonds1

About 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione

2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione (PubChem CID 11021338) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione
PubChem CID11021338
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione
SMILESCc1cc(C2=CC(=O)c3ccccc3C2=O)c(C)[nH]1
InChIInChI=1S/C16H13NO2/c1-9-7-13(10(2)17-9)14-8-15(18)11-5-3-4-6-12(11)16(14)19/h3-8,17H,1-2H3
InChIKeyUHATZWVOLWRXHZ-UHFFFAOYSA-N
XLogP3.09
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione (CID 11021338) is 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione is Cc1cc(C2=CC(=O)c3ccccc3C2=O)c(C)[nH]1.
What is the InChIKey of 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione?
The InChIKey is UHATZWVOLWRXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-9-7-13(10(2)17-9)14-8-15(18)11-5-3-4-6-12(11)16(14)19/h3-8,17H,1-2H3.
What are the key properties of 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione?
2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione has a molecular weight of 251.28 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione is sourced from PubChem (CID 11021338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).