1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate

C16H13ClNO4- — CID 6956968

IUPAC1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate
SMILESO=C1C(Cl)=C(N2CCC(C(=O)[O-])CC2)C(=O)c2ccccc21
InChIInChI=1S/C16H14ClNO4/c17-12-13(18-7-5-9(6-8-18)16(21)22)15(20)11-4-2-1-3-10(11)14(12)19/h1-4,9H,5-8H2,(H,21,22)/p-1
InChIKeyIDNPIBRUVOVNQA-UHFFFAOYSA-M
MW318.74 g/mol
LogP0.98
Rot. Bonds2

About 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate

1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate (PubChem CID 6956968) has the molecular formula C16H13ClNO4- and a molecular weight of 318.74 g/mol. Its IUPAC name is 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate
PubChem CID6956968
Molecular FormulaC16H13ClNO4-
Molecular Weight318.74 g/mol
Exact Mass318.05
IUPAC Name1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate
SMILESO=C1C(Cl)=C(N2CCC(C(=O)[O-])CC2)C(=O)c2ccccc21
InChIInChI=1S/C16H14ClNO4/c17-12-13(18-7-5-9(6-8-18)16(21)22)15(20)11-4-2-1-3-10(11)14(12)19/h1-4,9H,5-8H2,(H,21,22)/p-1
InChIKeyIDNPIBRUVOVNQA-UHFFFAOYSA-M
XLogP0.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate?
The IUPAC name of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate (CID 6956968) is 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate?
The canonical SMILES for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate is O=C1C(Cl)=C(N2CCC(C(=O)[O-])CC2)C(=O)c2ccccc21.
What is the InChIKey of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate?
The InChIKey is IDNPIBRUVOVNQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClNO4/c17-12-13(18-7-5-9(6-8-18)16(21)22)15(20)11-4-2-1-3-10(11)14(12)19/h1-4,9H,5-8H2,(H,21,22)/p-1.
What are the key properties of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate?
1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate has a molecular weight of 318.74 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 6956968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).