1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide

C22H16N2O8 — CID 163181945

IUPAC1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide
SMILESO=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1
InChIInChI=1S/C22H16N2O8/c25-19-17-8-4-5-9-18(17)31-20(13-6-2-1-3-7-13)21(19)32-22(26)14-10-15(23(27)28)12-16(11-14)24(29)30/h1-12,23-24,27,29H
InChIKeyZLLKEDPZXZTNHW-UHFFFAOYSA-N
MW436.38 g/mol
LogP1.49
Rot. Bonds5

About 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide

1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide (PubChem CID 163181945) has the molecular formula C22H16N2O8 and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide
PubChem CID163181945
Molecular FormulaC22H16N2O8
Molecular Weight436.38 g/mol
Exact Mass436.09
IUPAC Name1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide
SMILESO=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1
InChIInChI=1S/C22H16N2O8/c25-19-17-8-4-5-9-18(17)31-20(13-6-2-1-3-7-13)21(19)32-22(26)14-10-15(23(27)28)12-16(11-14)24(29)30/h1-12,23-24,27,29H
InChIKeyZLLKEDPZXZTNHW-UHFFFAOYSA-N
XLogP1.49
TPSA151.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide (CID 163181945) is 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide is O=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1.
What is the InChIKey of 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide?
The InChIKey is ZLLKEDPZXZTNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O8/c25-19-17-8-4-5-9-18(17)31-20(13-6-2-1-3-7-13)21(19)32-22(26)14-10-15(23(27)28)12-16(11-14)24(29)30/h1-12,23-24,27,29H.
What are the key properties of 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide has a molecular weight of 436.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide is sourced from PubChem (CID 163181945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).