2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione

C17H11ClO3 — CID 2817761

IUPAC2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione
SMILESCc1ccccc1OC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11ClO3/c1-10-6-2-5-9-13(10)21-17-14(18)15(19)11-7-3-4-8-12(11)16(17)20/h2-9H,1H3
InChIKeyHBBODWBSVPENGZ-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.90
Rot. Bonds2

About 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione

2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione (PubChem CID 2817761) has the molecular formula C17H11ClO3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione
PubChem CID2817761
Molecular FormulaC17H11ClO3
Molecular Weight298.73 g/mol
Exact Mass298.04
IUPAC Name2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione
SMILESCc1ccccc1OC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11ClO3/c1-10-6-2-5-9-13(10)21-17-14(18)15(19)11-7-3-4-8-12(11)16(17)20/h2-9H,1H3
InChIKeyHBBODWBSVPENGZ-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione (CID 2817761) is 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione is Cc1ccccc1OC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione?
The InChIKey is HBBODWBSVPENGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO3/c1-10-6-2-5-9-13(10)21-17-14(18)15(19)11-7-3-4-8-12(11)16(17)20/h2-9H,1H3.
What are the key properties of 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione?
2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione has a molecular weight of 298.73 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-methylphenoxy)naphthalene-1,4-dione is sourced from PubChem (CID 2817761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).