methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate

C16H11N5O11 — CID 89365869

IUPACmethyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate
SMILESCOC(=O)CONC1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C16H11N5O11/c1-31-13(22)6-32-17-16-9-2-7(18(23)24)4-11(20(27)28)14(9)15-10(16)3-8(19(25)26)5-12(15)21(29)30/h2-5,16-17H,6H2,1H3
InChIKeyMBPPJEGNVZOQKZ-UHFFFAOYSA-N
MW449.29 g/mol
LogP2.08
Rot. Bonds8

About methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate

methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate (PubChem CID 89365869) has the molecular formula C16H11N5O11 and a molecular weight of 449.29 g/mol. Its IUPAC name is methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate
PubChem CID89365869
Molecular FormulaC16H11N5O11
Molecular Weight449.29 g/mol
Exact Mass449.05
IUPAC Namemethyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate
SMILESCOC(=O)CONC1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C16H11N5O11/c1-31-13(22)6-32-17-16-9-2-7(18(23)24)4-11(20(27)28)14(9)15-10(16)3-8(19(25)26)5-12(15)21(29)30/h2-5,16-17H,6H2,1H3
InChIKeyMBPPJEGNVZOQKZ-UHFFFAOYSA-N
XLogP2.08
TPSA220.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
CID 47807843
4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate
CID 158827062
methyl 2-(2-bromo-6-chloro-4-nitrophenoxy)acetate
CID 91674415
(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
CID 89366286
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
2-methyl-3,5-dinitro-N-trimethylsilylbenzamide
CID 91697364
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate?
The IUPAC name of methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate (CID 89365869) is methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate.
What is the SMILES notation for methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate?
The canonical SMILES for methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate is COC(=O)CONC1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate?
The InChIKey is MBPPJEGNVZOQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O11/c1-31-13(22)6-32-17-16-9-2-7(18(23)24)4-11(20(27)28)14(9)15-10(16)3-8(19(25)26)5-12(15)21(29)30/h2-5,16-17H,6H2,1H3.
What are the key properties of methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate?
methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate has a molecular weight of 449.29 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4,5,7-tetranitro-9H-fluoren-9-yl)amino]oxyacetate is sourced from PubChem (CID 89365869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).