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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Related Compounds

2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477810
1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 1477803
1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1477781
2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477813
2-chloro-3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]naphthalene-1,4-dione
CID 1282325
2-chloro-3-(3,3-dimethylpiperidin-1-yl)naphthalene-1,4-dione
CID 921383
lithium 1-(2,2-diphenylethyl)piperidine-4-carboxylate
CID 155146392
ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
CID 4587576
1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidine-4-carboxylic acid
CID 56770692
2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol
CID 175429838
1-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
CID 164771735
2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione
CID 168514644

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).