6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one

C15H12ClNO2 — CID 167531543

IUPAC6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one
SMILESCC1=NC(Cl)=C(c2ccc3c(c2)C(O)=CC(=O)C3)C1
InChIInChI=1S/C15H12ClNO2/c1-8-4-13(15(16)17-8)10-3-2-9-5-11(18)7-14(19)12(9)6-10/h2-3,6-7,19H,4-5H2,1H3
InChIKeySRXWXQXTDBSBJW-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.48
Rot. Bonds1

About 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one

6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one (PubChem CID 167531543) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one
PubChem CID167531543
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one
SMILESCC1=NC(Cl)=C(c2ccc3c(c2)C(O)=CC(=O)C3)C1
InChIInChI=1S/C15H12ClNO2/c1-8-4-13(15(16)17-8)10-3-2-9-5-11(18)7-14(19)12(9)6-10/h2-3,6-7,19H,4-5H2,1H3
InChIKeySRXWXQXTDBSBJW-UHFFFAOYSA-N
XLogP3.48
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one?
The IUPAC name of 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one (CID 167531543) is 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one.
What is the SMILES notation for 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one?
The canonical SMILES for 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one is CC1=NC(Cl)=C(c2ccc3c(c2)C(O)=CC(=O)C3)C1.
What is the InChIKey of 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one?
The InChIKey is SRXWXQXTDBSBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-8-4-13(15(16)17-8)10-3-2-9-5-11(18)7-14(19)12(9)6-10/h2-3,6-7,19H,4-5H2,1H3.
What are the key properties of 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one?
6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one has a molecular weight of 273.72 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methyl-3H-pyrrol-4-yl)-4-hydroxy-1H-naphthalen-2-one is sourced from PubChem (CID 167531543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).