4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate

C22H14N2O7 — CID 89490490

IUPAC4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)ON)cc1-c1c2ccc(=O)cc-2oc2cc(N=O)ccc12
InChIInChI=1S/C22H14N2O7/c1-29-22(27)14-5-2-11(21(26)31-23)8-17(14)20-15-6-3-12(24-28)9-18(15)30-19-10-13(25)4-7-16(19)20/h2-10H,23H2,1H3
InChIKeyQAPVPXZNFLSLSR-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.78
Rot. Bonds4

About 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate

4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate (PubChem CID 89490490) has the molecular formula C22H14N2O7 and a molecular weight of 418.36 g/mol. Its IUPAC name is 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate
PubChem CID89490490
Molecular FormulaC22H14N2O7
Molecular Weight418.36 g/mol
Exact Mass418.08
IUPAC Name4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)ON)cc1-c1c2ccc(=O)cc-2oc2cc(N=O)ccc12
InChIInChI=1S/C22H14N2O7/c1-29-22(27)14-5-2-11(21(26)31-23)8-17(14)20-15-6-3-12(24-28)9-18(15)30-19-10-13(25)4-7-16(19)20/h2-10H,23H2,1H3
InChIKeyQAPVPXZNFLSLSR-UHFFFAOYSA-N
XLogP3.78
TPSA138.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate (CID 89490490) is 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)ON)cc1-c1c2ccc(=O)cc-2oc2cc(N=O)ccc12.
What is the InChIKey of 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate?
The InChIKey is QAPVPXZNFLSLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O7/c1-29-22(27)14-5-2-11(21(26)31-23)8-17(14)20-15-6-3-12(24-28)9-18(15)30-19-10-13(25)4-7-16(19)20/h2-10H,23H2,1H3.
What are the key properties of 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate?
4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate has a molecular weight of 418.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 89490490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).