1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide

C18H13N5O10S2 — CID 172785548

IUPAC1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide
SMILESNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c([N+](=O)[O-])cc(S(N)(=O)=O)c(Cc3ccco3)c1C2=NO
InChIInChI=1S/C18H13N5O10S2/c19-34(29,30)9-5-11-15(12(6-9)22(25)26)17-13(23(27)28)7-14(35(20,31)32)10(16(17)18(11)21-24)4-8-2-1-3-33-8/h1-3,5-7,24H,4H2,(H2,19,29,30)(H2,20,31,32)
InChIKeyOVNRKBMRTMPANU-UHFFFAOYSA-N
MW523.46 g/mol
LogP1.19
Rot. Bonds6

About 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide

1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide (PubChem CID 172785548) has the molecular formula C18H13N5O10S2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide
PubChem CID172785548
Molecular FormulaC18H13N5O10S2
Molecular Weight523.46 g/mol
Exact Mass523.01
IUPAC Name1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide
SMILESNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c([N+](=O)[O-])cc(S(N)(=O)=O)c(Cc3ccco3)c1C2=NO
InChIInChI=1S/C18H13N5O10S2/c19-34(29,30)9-5-11-15(12(6-9)22(25)26)17-13(23(27)28)7-14(35(20,31)32)10(16(17)18(11)21-24)4-8-2-1-3-33-8/h1-3,5-7,24H,4H2,(H2,19,29,30)(H2,20,31,32)
InChIKeyOVNRKBMRTMPANU-UHFFFAOYSA-N
XLogP1.19
TPSA252.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[2,7-bis(furan-2-ylmethylsulfamoyl)-4,5-dinitrofluoren-9-ylidene]amino]urea
CID 3098885
N-[2,7-bis[(4-methylpiperazin-1-yl)sulfonyl]-4,5-dinitrofluoren-9-ylidene]hydroxylamine
CID 3102969
2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7063211
N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide
CID 54134243
N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9113582
2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid
CID 141040075
4-amino-3-(furan-2-ylmethylsulfanyl)benzenesulfonamide
CID 82900112
4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
CID 62190177
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
CID 107352612
4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55511028
4-amino-N-[2-(furan-2-yl)ethyl]-2-nitrobenzenesulfonamide
CID 62158762
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide?
The IUPAC name of 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide (CID 172785548) is 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide.
What is the SMILES notation for 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide?
The canonical SMILES for 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide is NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c([N+](=O)[O-])cc(S(N)(=O)=O)c(Cc3ccco3)c1C2=NO.
What is the InChIKey of 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide?
The InChIKey is OVNRKBMRTMPANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O10S2/c19-34(29,30)9-5-11-15(12(6-9)22(25)26)17-13(23(27)28)7-14(35(20,31)32)10(16(17)18(11)21-24)4-8-2-1-3-33-8/h1-3,5-7,24H,4H2,(H2,19,29,30)(H2,20,31,32).
What are the key properties of 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide?
1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide has a molecular weight of 523.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-9-hydroxyimino-4,5-dinitrofluorene-2,7-disulfonamide is sourced from PubChem (CID 172785548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).