2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid

C16H16ClNO5 — CID 91198029

IUPAC2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
SMILESCCC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H16ClNO5/c1-3-16(2)10-6-8(17)4-5-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,12H,3,7H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyNZCONJRSUPXHSC-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.59
Rot. Bonds4

About 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid

2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid (PubChem CID 91198029) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
PubChem CID91198029
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
SMILESCCC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H16ClNO5/c1-3-16(2)10-6-8(17)4-5-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,12H,3,7H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyNZCONJRSUPXHSC-UHFFFAOYSA-N
XLogP1.59
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid (CID 91198029) is 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid is CCC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The InChIKey is NZCONJRSUPXHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5/c1-3-16(2)10-6-8(17)4-5-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,12H,3,7H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid has a molecular weight of 337.76 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 91198029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).