2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione

C17H18ClNO2 — CID 921383

IUPAC2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione
SMILESCC1(C)CCCN(C2=C(Cl)C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C17H18ClNO2/c1-17(2)8-5-9-19(10-17)14-13(18)15(20)11-6-3-4-7-12(11)16(14)21/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyCBSUBQVLCBVSQX-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.64
Rot. Bonds1

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

2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione (PubChem CID 921383) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione
PubChem CID921383
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione
SMILESCC1(C)CCCN(C2=C(Cl)C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C17H18ClNO2/c1-17(2)8-5-9-19(10-17)14-13(18)15(20)11-6-3-4-7-12(11)16(14)21/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyCBSUBQVLCBVSQX-UHFFFAOYSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.64
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-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione (CID 921383) is 2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione is CC1(C)CCCN(C2=C(Cl)C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione?
The InChIKey is CBSUBQVLCBVSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-17(2)8-5-9-19(10-17)14-13(18)15(20)11-6-3-4-7-12(11)16(14)21/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of 2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione?
2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione has a molecular weight of 303.79 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 921383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).