N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide

C13H10ClNO3 — CID 867319

IUPACN-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide
SMILESCC(=O)N(C)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10ClNO3/c1-7(16)15(2)11-10(14)12(17)8-5-3-4-6-9(8)13(11)18/h3-6H,1-2H3
InChIKeyXRCKNQISJJIMQC-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.99
Rot. Bonds1

About N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide

N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide (PubChem CID 867319) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide
PubChem CID867319
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC NameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide
SMILESCC(=O)N(C)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10ClNO3/c1-7(16)15(2)11-10(14)12(17)8-5-3-4-6-9(8)13(11)18/h3-6H,1-2H3
InChIKeyXRCKNQISJJIMQC-UHFFFAOYSA-N
XLogP1.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.99
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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Related Compounds

N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide
CID 776376
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide
CID 12987498
2,4-dibromo-3-[1-bromo-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)-methylamino]-2-oxoethyl]-N,N'-bis(3-chloro-1,4-dioxonaphthalen-2-yl)-N'-methylpentanediamide
CID 87962271
N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
CID 56951845
2-chloro-3-(N,4-diethylanilino)naphthalene-1,4-dione
CID 126538141
methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 2307587
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
CID 70468705
methyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoate
CID 74411712
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid
CID 707018
biphenylene;propan-2-one
CID 174440223
N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide
CID 2879005

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide?
The IUPAC name of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide (CID 867319) is N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide?
The canonical SMILES for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide is CC(=O)N(C)C1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide?
The InChIKey is XRCKNQISJJIMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c1-7(16)15(2)11-10(14)12(17)8-5-3-4-6-9(8)13(11)18/h3-6H,1-2H3.
What are the key properties of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide?
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide has a molecular weight of 263.68 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide is sourced from PubChem (CID 867319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).