methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate

C28H26N4O4 — CID 88855425

IUPACmethyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C28H26N4O4/c1-31(2)17-7-10-20-23(14-17)36-24-15-18(32(3)4)8-11-21(24)28(20)22-12-16(13-25(33)35-5)6-9-19(22)26(34)27(28)30-29/h6-12,14-15H,13H2,1-5H3
InChIKeyLDWZLKCYHARFHB-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.84
Rot. Bonds4

About methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate

methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate (PubChem CID 88855425) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate
PubChem CID88855425
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Namemethyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C28H26N4O4/c1-31(2)17-7-10-20-23(14-17)36-24-15-18(32(3)4)8-11-21(24)28(20)22-12-16(13-25(33)35-5)6-9-19(22)26(34)27(28)30-29/h6-12,14-15H,13H2,1-5H3
InChIKeyLDWZLKCYHARFHB-UHFFFAOYSA-N
XLogP3.84
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate?
The IUPAC name of methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate (CID 88855425) is methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate?
The canonical SMILES for methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate is COC(=O)Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.
What is the InChIKey of methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate?
The InChIKey is LDWZLKCYHARFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-31(2)17-7-10-20-23(14-17)36-24-15-18(32(3)4)8-11-21(24)28(20)22-12-16(13-25(33)35-5)6-9-19(22)26(34)27(28)30-29/h6-12,14-15H,13H2,1-5H3.
What are the key properties of methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate?
methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate has a molecular weight of 482.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate is sourced from PubChem (CID 88855425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).