N-(3,4-dioxonaphthalen-1-yl)acetamide

C12H9NO3 — CID 14856697

IUPACN-(3,4-dioxonaphthalen-1-yl)acetamide
SMILESCC(=O)NC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C12H9NO3/c1-7(14)13-10-6-11(15)12(16)9-5-3-2-4-8(9)10/h2-6H,1H3,(H,13,14)
InChIKeyCMTPNWADPOIQKE-UHFFFAOYSA-N
MW215.21 g/mol
LogP0.93
Rot. Bonds1

About N-(3,4-dioxonaphthalen-1-yl)acetamide

N-(3,4-dioxonaphthalen-1-yl)acetamide (PubChem CID 14856697) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is N-(3,4-dioxonaphthalen-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dioxonaphthalen-1-yl)acetamide
PubChem CID14856697
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC NameN-(3,4-dioxonaphthalen-1-yl)acetamide
SMILESCC(=O)NC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C12H9NO3/c1-7(14)13-10-6-11(15)12(16)9-5-3-2-4-8(9)10/h2-6H,1H3,(H,13,14)
InChIKeyCMTPNWADPOIQKE-UHFFFAOYSA-N
XLogP0.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dioxonaphthalen-1-yl)acetamide?
The IUPAC name of N-(3,4-dioxonaphthalen-1-yl)acetamide (CID 14856697) is N-(3,4-dioxonaphthalen-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dioxonaphthalen-1-yl)acetamide?
The canonical SMILES for N-(3,4-dioxonaphthalen-1-yl)acetamide is CC(=O)NC1=CC(=O)C(=O)c2ccccc21.
What is the InChIKey of N-(3,4-dioxonaphthalen-1-yl)acetamide?
The InChIKey is CMTPNWADPOIQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-7(14)13-10-6-11(15)12(16)9-5-3-2-4-8(9)10/h2-6H,1H3,(H,13,14).
What are the key properties of N-(3,4-dioxonaphthalen-1-yl)acetamide?
N-(3,4-dioxonaphthalen-1-yl)acetamide has a molecular weight of 215.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dioxonaphthalen-1-yl)acetamide is sourced from PubChem (CID 14856697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).