(4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate

C27H16N2O9 — CID 58999327

IUPAC(4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H16N2O9/c30-16-4-9-21-23(12-16)37-24-13-17(31)5-10-22(24)27(21)20-8-1-14(11-19(20)25(32)38-27)28-26(33)36-18-6-2-15(3-7-18)29(34)35/h1-13,30-31H,(H,28,33)
InChIKeyKEBWEJWTPLRYOB-UHFFFAOYSA-N
MW512.43 g/mol
LogP5.18
Rot. Bonds3

About (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate

(4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate (PubChem CID 58999327) has the molecular formula C27H16N2O9 and a molecular weight of 512.43 g/mol. Its IUPAC name is (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate
PubChem CID58999327
Molecular FormulaC27H16N2O9
Molecular Weight512.43 g/mol
Exact Mass512.09
IUPAC Name(4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H16N2O9/c30-16-4-9-21-23(12-16)37-24-13-17(31)5-10-22(24)27(21)20-8-1-14(11-19(20)25(32)38-27)28-26(33)36-18-6-2-15(3-7-18)29(34)35/h1-13,30-31H,(H,28,33)
InChIKeyKEBWEJWTPLRYOB-UHFFFAOYSA-N
XLogP5.18
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate (CID 58999327) is (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate is O=C(Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate?
The InChIKey is KEBWEJWTPLRYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O9/c30-16-4-9-21-23(12-16)37-24-13-17(31)5-10-22(24)27(21)20-8-1-14(11-19(20)25(32)38-27)28-26(33)36-18-6-2-15(3-7-18)29(34)35/h1-13,30-31H,(H,28,33).
What are the key properties of (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate?
(4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate has a molecular weight of 512.43 g/mol, XLogP of 5.18, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamate is sourced from PubChem (CID 58999327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).