[(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate

C13H8N2O4 — CID 139908605

IUPAC[(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate
SMILESO=C(ONn1c(=O)c1=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H8N2O4/c16-11-12(17)15(11)14-19-13(18)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,14H
InChIKeySPTBYKNEOAZUJE-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.55
Rot. Bonds3

About [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate

[(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate (PubChem CID 139908605) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate
PubChem CID139908605
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name[(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate
SMILESO=C(ONn1c(=O)c1=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H8N2O4/c16-11-12(17)15(11)14-19-13(18)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,14H
InChIKeySPTBYKNEOAZUJE-UHFFFAOYSA-N
XLogP0.55
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl naphthalene-2-carboxylate
CID 143895262
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
dinaphthalen-2-ylmethanone
CID 10945915
propanoyl naphthalene-2-carboxylate
CID 118192395
naphthalene-2-carboxylic acid
CID 175967775
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
(2-benzoyloxy-1,2-dinaphthalen-2-ylethenyl) benzoate
CID 134263039
naphthalene-2,6-dicarboperoxoic acid
CID 163709162

Frequently Asked Questions

What is the IUPAC name of [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate?
The IUPAC name of [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate (CID 139908605) is [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate.
What is the SMILES notation for [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate?
The canonical SMILES for [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate is O=C(ONn1c(=O)c1=O)c1ccc2ccccc2c1.
What is the InChIKey of [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate?
The InChIKey is SPTBYKNEOAZUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c16-11-12(17)15(11)14-19-13(18)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,14H.
What are the key properties of [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate?
[(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate has a molecular weight of 256.22 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dioxoaziridin-1-yl)amino] naphthalene-2-carboxylate is sourced from PubChem (CID 139908605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).