[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate

C17H14N2O6 — CID 122686560

IUPAC[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate
SMILESNCC(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)CN)ccc12
InChIInChI=1S/C17H14N2O6/c18-7-15(20)23-9-1-3-11-12-4-2-10(24-16(21)8-19)6-14(12)25-17(22)13(11)5-9/h1-6H,7-8,18-19H2
InChIKeyRQEQKXYIWBPHDK-UHFFFAOYSA-N
MW342.31 g/mol
LogP0.67
Rot. Bonds4

About [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate

[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate (PubChem CID 122686560) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate.

Molecular Properties

Compound Name[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate
PubChem CID122686560
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate
SMILESNCC(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)CN)ccc12
InChIInChI=1S/C17H14N2O6/c18-7-15(20)23-9-1-3-11-12-4-2-10(24-16(21)8-19)6-14(12)25-17(22)13(11)5-9/h1-6H,7-8,18-19H2
InChIKeyRQEQKXYIWBPHDK-UHFFFAOYSA-N
XLogP0.67
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate
CID 146458177
[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate
CID 169238748
ethyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 4914742
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)acetamide
CID 175862262
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
8-(2-hydroxyethoxy)-3-methylbenzo[c]chromen-6-one
CID 167621734
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 2906441
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
N,N-diethyl-2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 1072484
8-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 1347567

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate?
The IUPAC name of [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate (CID 122686560) is [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate.
What is the SMILES notation for [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate?
The canonical SMILES for [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate is NCC(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)CN)ccc12.
What is the InChIKey of [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate?
The InChIKey is RQEQKXYIWBPHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c18-7-15(20)23-9-1-3-11-12-4-2-10(24-16(21)8-19)6-14(12)25-17(22)13(11)5-9/h1-6H,7-8,18-19H2.
What are the key properties of [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate?
[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate has a molecular weight of 342.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate is sourced from PubChem (CID 122686560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).