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

C15H14ClNO4 — CID 12987498

IUPACN-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14ClNO4/c1-9(18)17(7-8-21-2)13-12(16)14(19)10-5-3-4-6-11(10)15(13)20/h3-6H,7-8H2,1-2H3
InChIKeyQZUINWYTHMCTQK-UHFFFAOYSA-N
MW307.73 g/mol
LogP2.01
Rot. Bonds4

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

N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 12987498) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide
PubChem CID12987498
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC NameN-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14ClNO4/c1-9(18)17(7-8-21-2)13-12(16)14(19)10-5-3-4-6-11(10)15(13)20/h3-6H,7-8H2,1-2H3
InChIKeyQZUINWYTHMCTQK-UHFFFAOYSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide (CID 12987498) is N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide is COCCN(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is QZUINWYTHMCTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-9(18)17(7-8-21-2)13-12(16)14(19)10-5-3-4-6-11(10)15(13)20/h3-6H,7-8H2,1-2H3.
What are the key properties of N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide?
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 307.73 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 12987498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).