2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione

C15H14ClNO2 — CID 707759

IUPAC2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C15H14ClNO2/c16-12-13(17-8-4-1-5-9-17)15(19)11-7-3-2-6-10(11)14(12)18/h2-3,6-7H,1,4-5,8-9H2
InChIKeyDVDCCKDSJKCKSV-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.00
Rot. Bonds1

About 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione

2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 707759) has the molecular formula C15H14ClNO2 and a molecular weight of 275.73 g/mol. Its IUPAC name is 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID707759
Molecular FormulaC15H14ClNO2
Molecular Weight275.73 g/mol
Exact Mass275.07
IUPAC Name2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C15H14ClNO2/c16-12-13(17-8-4-1-5-9-17)15(19)11-7-3-2-6-10(11)14(12)18/h2-3,6-7H,1,4-5,8-9H2
InChIKeyDVDCCKDSJKCKSV-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.00
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-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione (CID 707759) is 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione is O=C1C(Cl)=C(N2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is DVDCCKDSJKCKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c16-12-13(17-8-4-1-5-9-17)15(19)11-7-3-2-6-10(11)14(12)18/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione?
2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 275.73 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 707759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).