(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one

C17H11N5O10 — CID 89366286

IUPAC(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
SMILESCC(=O)[C@@H](C)ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C17H11N5O10/c1-7(23)8(2)32-18-17-11-3-9(19(24)25)5-13(21(28)29)15(11)16-12(17)4-10(20(26)27)6-14(16)22(30)31/h3-6,8H,1-2H3/t8-/m1/s1
InChIKeyYMWFWDRHRUCNPV-MRVPVSSYSA-N
MW445.30 g/mol
LogP3.05
Rot. Bonds7

About (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one

(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one (PubChem CID 89366286) has the molecular formula C17H11N5O10 and a molecular weight of 445.30 g/mol. Its IUPAC name is (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one.

Molecular Properties

Compound Name(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
PubChem CID89366286
Molecular FormulaC17H11N5O10
Molecular Weight445.30 g/mol
Exact Mass445.05
IUPAC Name(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
SMILESCC(=O)[C@@H](C)ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C17H11N5O10/c1-7(23)8(2)32-18-17-11-3-9(19(24)25)5-13(21(28)29)15(11)16-12(17)4-10(20(26)27)6-14(16)22(30)31/h3-6,8H,1-2H3/t8-/m1/s1
InChIKeyYMWFWDRHRUCNPV-MRVPVSSYSA-N
XLogP3.05
TPSA211.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 158805147
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
[2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate
CID 102531130
(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide
CID 6051228
(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
CID 88625118
3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione
CID 14207567
2-methyl-4,5,7-trinitro-N-(2-phenoxyphenyl)fluoren-9-imine
CID 59944936
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
2-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309
2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine
CID 54489624
N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
CID 10047609

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one?
The IUPAC name of (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one (CID 89366286) is (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one.
What is the SMILES notation for (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one?
The canonical SMILES for (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one is CC(=O)[C@@H](C)ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].
What is the InChIKey of (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one?
The InChIKey is YMWFWDRHRUCNPV-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H11N5O10/c1-7(23)8(2)32-18-17-11-3-9(19(24)25)5-13(21(28)29)15(11)16-12(17)4-10(20(26)27)6-14(16)22(30)31/h3-6,8H,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one?
(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one has a molecular weight of 445.30 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one is sourced from PubChem (CID 89366286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).