3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate

C19H17N3O7 — CID 6871370

IUPAC3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
SMILESCC(C)CCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O
InChIInChI=1S/C19H17N3O7/c1-10(2)5-6-29-19(23)16-9-12(22(27)28)8-15-17(16)13-4-3-11(21(25)26)7-14(13)18(15)20-24/h3-4,7-10,24H,5-6H2,1-2H3/b20-18+
InChIKeyWYRNEXHDWMRAND-CZIZESTLSA-N
MW399.36 g/mol
LogP3.91
Rot. Bonds6

About 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate

3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate (PubChem CID 6871370) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate.

Molecular Properties

Compound Name3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
PubChem CID6871370
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
SMILESCC(C)CCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O
InChIInChI=1S/C19H17N3O7/c1-10(2)5-6-29-19(23)16-9-12(22(27)28)8-15-17(16)13-4-3-11(21(25)26)7-14(13)18(15)20-24/h3-4,7-10,24H,5-6H2,1-2H3/b20-18+
InChIKeyWYRNEXHDWMRAND-CZIZESTLSA-N
XLogP3.91
TPSA145.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.91
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

methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6796429
2,2,3,3,4,4,5,5,5-nonafluoropentyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6836867
2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
CID 2802144
3-methylbutyl 3-nitrobenzoate
CID 14027693
N-(2-amino-7-nitrofluoren-9-ylidene)hydroxylamine
CID 3921876
(NE)-N-(2-nitrofluoren-9-ylidene)hydroxylamine
CID 5354534
3-methoxybutyl 2-methyl-4-nitrobenzoate
CID 71869298
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide
CID 6051228

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The IUPAC name of 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate (CID 6871370) is 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate.
What is the SMILES notation for 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The canonical SMILES for 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate is CC(C)CCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O.
What is the InChIKey of 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
The InChIKey is WYRNEXHDWMRAND-CZIZESTLSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-10(2)5-6-29-19(23)16-9-12(22(27)28)8-15-17(16)13-4-3-11(21(25)26)7-14(13)18(15)20-24/h3-4,7-10,24H,5-6H2,1-2H3/b20-18+.
What are the key properties of 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate?
3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate has a molecular weight of 399.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate is sourced from PubChem (CID 6871370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).