methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate

C15H9N3O7 — CID 6796429

IUPACmethyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=NO
InChIInChI=1S/C15H9N3O7/c1-25-15(19)12-6-8(18(23)24)5-11-13(12)9-3-2-7(17(21)22)4-10(9)14(11)16-20/h2-6,20H,1H3
InChIKeyAFLYQPMYZODHAU-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.50
Rot. Bonds3

About methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate

methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate (PubChem CID 6796429) has the molecular formula C15H9N3O7 and a molecular weight of 343.25 g/mol. Its IUPAC name is methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
PubChem CID6796429
Molecular FormulaC15H9N3O7
Molecular Weight343.25 g/mol
Exact Mass343.04
IUPAC Namemethyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=NO
InChIInChI=1S/C15H9N3O7/c1-25-15(19)12-6-8(18(23)24)5-11-13(12)9-3-2-7(17(21)22)4-10(9)14(11)16-20/h2-6,20H,1H3
InChIKeyAFLYQPMYZODHAU-UHFFFAOYSA-N
XLogP2.50
TPSA145.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.50
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'}

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Related Compounds

3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6871370
2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6836867
methyl 2-methyl-7-nitro-9-oxofluorene-4-carboxylate
CID 20683573
2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
CID 2802144
(NE)-N-(2-nitrofluoren-9-ylidene)hydroxylamine
CID 5354534
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
N-(2-amino-7-nitrofluoren-9-ylidene)hydroxylamine
CID 3921876
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The IUPAC name of methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate (CID 6796429) is methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate.
What is the SMILES notation for methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The canonical SMILES for methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate is COC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=NO.
What is the InChIKey of methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The InChIKey is AFLYQPMYZODHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O7/c1-25-15(19)12-6-8(18(23)24)5-11-13(12)9-3-2-7(17(21)22)4-10(9)14(11)16-20/h2-6,20H,1H3.
What are the key properties of methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate has a molecular weight of 343.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate is sourced from PubChem (CID 6796429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).