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

C15H15NO3 — CID 71480163

IUPACN-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide
SMILESCC(=O)NCC(C)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO3/c1-9(8-16-10(2)17)13-7-14(18)11-5-3-4-6-12(11)15(13)19/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyVXMBBKCDFYXIPC-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.76
Rot. Bonds3

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

N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide (PubChem CID 71480163) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide
PubChem CID71480163
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC NameN-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide
SMILESCC(=O)NCC(C)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO3/c1-9(8-16-10(2)17)13-7-14(18)11-5-3-4-6-12(11)15(13)19/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyVXMBBKCDFYXIPC-UHFFFAOYSA-N
XLogP1.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.76
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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Related Compounds

tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71480161
bicyclo[2.2.0]hexa-1,3,5-triene;N-(2-phenylpropyl)acetamide
CID 175348879
N-[(2R)-2-(2-methylphenyl)propyl]acetamide
CID 138978535
(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
CID 98207655
2-(dimethoxymethyl)naphthalene-1,4-dione
CID 139943510
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
N-[2-(4-hydroxyphenyl)propyl]acetamide
CID 14579439
2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione
CID 14831726
2-(1,4-dioxonaphthalen-2-yl)butanal
CID 88613020
2-[(Z,1S)-1-hydroxybut-2-enyl]naphthalene-1,4-dione
CID 92532873
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71479951
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide?
The IUPAC name of N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide (CID 71480163) is N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide.
What is the SMILES notation for N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide?
The canonical SMILES for N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide is CC(=O)NCC(C)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide?
The InChIKey is VXMBBKCDFYXIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-9(8-16-10(2)17)13-7-14(18)11-5-3-4-6-12(11)15(13)19/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide?
N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide has a molecular weight of 257.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide is sourced from PubChem (CID 71480163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).