2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate

C19H8F9N3O7 — CID 6836867

IUPAC2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=NO
InChIInChI=1S/C19H8F9N3O7/c20-16(21,17(22,23)18(24,25)19(26,27)28)6-38-15(32)12-5-8(31(36)37)4-11-13(12)9-2-1-7(30(34)35)3-10(9)14(11)29-33/h1-5,33H,6H2
InChIKeyVWIJQSMJFIANJG-UHFFFAOYSA-N
MW561.27 g/mol
LogP5.34
Rot. Bonds7

About 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate

2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate (PubChem CID 6836867) has the molecular formula C19H8F9N3O7 and a molecular weight of 561.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
PubChem CID6836867
Molecular FormulaC19H8F9N3O7
Molecular Weight561.27 g/mol
Exact Mass561.02
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=NO
InChIInChI=1S/C19H8F9N3O7/c20-16(21,17(22,23)18(24,25)19(26,27)28)6-38-15(32)12-5-8(31(36)37)4-11-13(12)9-2-1-7(30(34)35)3-10(9)14(11)29-33/h1-5,33H,6H2
InChIKeyVWIJQSMJFIANJG-UHFFFAOYSA-N
XLogP5.34
TPSA145.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6796429
3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6871370
2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
CID 2802144
N-(2-amino-7-nitrofluoren-9-ylidene)hydroxylamine
CID 3921876
(NE)-N-(2-nitrofluoren-9-ylidene)hydroxylamine
CID 5354534
[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
CID 24527323
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
CID 162347380
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
methyl 2-methyl-7-nitro-9-oxofluorene-4-carboxylate
CID 20683573
2,3-bis(2-chloro-4-nitrophenyl)benzene-1,4-dicarboxamide
CID 175916041
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate (CID 6836867) is 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=NO.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The InChIKey is VWIJQSMJFIANJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F9N3O7/c20-16(21,17(22,23)18(24,25)19(26,27)28)6-38-15(32)12-5-8(31(36)37)4-11-13(12)9-2-1-7(30(34)35)3-10(9)14(11)29-33/h1-5,33H,6H2.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate has a molecular weight of 561.27 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate is sourced from PubChem (CID 6836867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).