dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate

C26H23N3O9 — CID 11706302

IUPACdimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(O/C1=N\C1CCCCC1)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C26H23N3O9/c1-36-24(30)21-22(25(31)37-2)26(38-23(21)27-14-6-4-3-5-7-14)19-12-15(28(32)33)8-10-17(19)18-11-9-16(29(34)35)13-20(18)26/h8-14H,3-7H2,1-2H3/b27-23-
InChIKeyNKLTVPJEFFJBMJ-VYIQYICTSA-N
MW521.48 g/mol
LogP4.13
Rot. Bonds5

About dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate

dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate (PubChem CID 11706302) has the molecular formula C26H23N3O9 and a molecular weight of 521.48 g/mol. Its IUPAC name is dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
PubChem CID11706302
Molecular FormulaC26H23N3O9
Molecular Weight521.48 g/mol
Exact Mass521.14
IUPAC Namedimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(O/C1=N\C1CCCCC1)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C26H23N3O9/c1-36-24(30)21-22(25(31)37-2)26(38-23(21)27-14-6-4-3-5-7-14)19-12-15(28(32)33)8-10-17(19)18-11-9-16(29(34)35)13-20(18)26/h8-14H,3-7H2,1-2H3/b27-23-
InChIKeyNKLTVPJEFFJBMJ-VYIQYICTSA-N
XLogP4.13
TPSA160.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 91678179
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Frequently Asked Questions

What is the IUPAC name of dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The IUPAC name of dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate (CID 11706302) is dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(O/C1=N\C1CCCCC1)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The InChIKey is NKLTVPJEFFJBMJ-VYIQYICTSA-N. The full InChI is InChI=1S/C26H23N3O9/c1-36-24(30)21-22(25(31)37-2)26(38-23(21)27-14-6-4-3-5-7-14)19-12-15(28(32)33)8-10-17(19)18-11-9-16(29(34)35)13-20(18)26/h8-14H,3-7H2,1-2H3/b27-23-.
What are the key properties of dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate has a molecular weight of 521.48 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate is sourced from PubChem (CID 11706302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).