2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid

C16H14N2O5 — CID 91427286

IUPAC2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C(=O)C(C(=O)NCC(=O)O)C2=O
InChIInChI=1S/C16H14N2O5/c1-16(2)10-6-8(17-3)4-5-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,12H,7H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyCMZHEOJXYRQUIY-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.10
Rot. Bonds3

About 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid

2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid (PubChem CID 91427286) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
PubChem CID91427286
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C(=O)C(C(=O)NCC(=O)O)C2=O
InChIInChI=1S/C16H14N2O5/c1-16(2)10-6-8(17-3)4-5-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,12H,7H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyCMZHEOJXYRQUIY-UHFFFAOYSA-N
XLogP1.10
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid (CID 91427286) is 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid is [C-]#[N+]c1ccc2c(c1)C(C)(C)C(=O)C(C(=O)NCC(=O)O)C2=O.
What is the InChIKey of 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The InChIKey is CMZHEOJXYRQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-16(2)10-6-8(17-3)4-5-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,12H,7H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid has a molecular weight of 314.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 91427286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).