N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide

C18H12ClNO3 — CID 44564346

IUPACN-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)NC1=C(c2ccccc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12ClNO3/c1-10(21)20-16-15(13-8-4-5-9-14(13)19)17(22)11-6-2-3-7-12(11)18(16)23/h2-9H,1H3,(H,20,21)
InChIKeyVBENSLLEEGWJDQ-UHFFFAOYSA-N
MW325.75 g/mol
LogP3.27
Rot. Bonds2

About N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide

N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 44564346) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID44564346
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC NameN-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)NC1=C(c2ccccc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12ClNO3/c1-10(21)20-16-15(13-8-4-5-9-14(13)19)17(22)11-6-2-3-7-12(11)18(16)23/h2-9H,1H3,(H,20,21)
InChIKeyVBENSLLEEGWJDQ-UHFFFAOYSA-N
XLogP3.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide (CID 44564346) is N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide is CC(=O)NC1=C(c2ccccc2Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is VBENSLLEEGWJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3/c1-10(21)20-16-15(13-8-4-5-9-14(13)19)17(22)11-6-2-3-7-12(11)18(16)23/h2-9H,1H3,(H,20,21).
What are the key properties of N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide?
N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 325.75 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 44564346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).