2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione

C14H7ClN2O2 — CID 162668092

IUPAC2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione
SMILESO=C1C=C(c2cnc(Cl)nc2)C(=O)c2ccccc21
InChIInChI=1S/C14H7ClN2O2/c15-14-16-6-8(7-17-14)11-5-12(18)9-3-1-2-4-10(9)13(11)19/h1-7H
InChIKeyATMLLUNHBNEJKH-UHFFFAOYSA-N
MW270.68 g/mol
LogP2.59
Rot. Bonds1

About 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione

2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione (PubChem CID 162668092) has the molecular formula C14H7ClN2O2 and a molecular weight of 270.68 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione
PubChem CID162668092
Molecular FormulaC14H7ClN2O2
Molecular Weight270.68 g/mol
Exact Mass270.02
IUPAC Name2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione
SMILESO=C1C=C(c2cnc(Cl)nc2)C(=O)c2ccccc21
InChIInChI=1S/C14H7ClN2O2/c15-14-16-6-8(7-17-14)11-5-12(18)9-3-1-2-4-10(9)13(11)19/h1-7H
InChIKeyATMLLUNHBNEJKH-UHFFFAOYSA-N
XLogP2.59
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloropyrimidin-5-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione (CID 162668092) is 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione is O=C1C=C(c2cnc(Cl)nc2)C(=O)c2ccccc21.
What is the InChIKey of 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione?
The InChIKey is ATMLLUNHBNEJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O2/c15-14-16-6-8(7-17-14)11-5-12(18)9-3-1-2-4-10(9)13(11)19/h1-7H.
What are the key properties of 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione?
2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione has a molecular weight of 270.68 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-5-yl)naphthalene-1,4-dione is sourced from PubChem (CID 162668092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).