2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid

C29H13N9O20 — CID 158805147

IUPAC2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
SMILESCC(ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O.O=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C16H9N5O11.C13H4N4O9/c1-6(16(22)23)32-17-15-9-2-7(18(24)25)4-11(20(28)29)13(9)14-10(15)3-8(19(26)27)5-12(14)21(30)31;18-13-7-1-5(14(19)20)3-9(16(23)24)11(7)12-8(13)2-6(15(21)22)4-10(12)17(25)26/h2-6H,1H3,(H,22,23);1-4H
InChIKeyITZDBVBXLHILPM-UHFFFAOYSA-N
MW807.47 g/mol
LogP5.07
Rot. Bonds11

About 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid

2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid (PubChem CID 158805147) has the molecular formula C29H13N9O20 and a molecular weight of 807.47 g/mol. Its IUPAC name is 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid.

Molecular Properties

Compound Name2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
PubChem CID158805147
Molecular FormulaC29H13N9O20
Molecular Weight807.47 g/mol
Exact Mass807.03
IUPAC Name2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
SMILESCC(ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O.O=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C16H9N5O11.C13H4N4O9/c1-6(16(22)23)32-17-15-9-2-7(18(24)25)4-11(20(28)29)13(9)14-10(15)3-8(19(26)27)5-12(14)21(30)31;18-13-7-1-5(14(19)20)3-9(16(23)24)11(7)12-8(13)2-6(15(21)22)4-10(12)17(25)26/h2-6H,1H3,(H,22,23);1-4H
InChIKeyITZDBVBXLHILPM-UHFFFAOYSA-N
XLogP5.07
TPSA421.08 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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'}

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Related Compounds

(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
CID 89366286
(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
CID 88625118
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
CID 2775574
1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
CID 57209242
2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate
CID 101479881
(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide
CID 6051228
(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
CID 71355743
N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
3-(hydroperoxyamino)-1,6,8-trinitrofluoren-9-one
CID 20734342
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513

Frequently Asked Questions

What is the IUPAC name of 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid?
The IUPAC name of 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid (CID 158805147) is 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid.
What is the SMILES notation for 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid?
The canonical SMILES for 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid is CC(ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O.O=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].
What is the InChIKey of 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid?
The InChIKey is ITZDBVBXLHILPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5O11.C13H4N4O9/c1-6(16(22)23)32-17-15-9-2-7(18(24)25)4-11(20(28)29)13(9)14-10(15)3-8(19(26)27)5-12(14)21(30)31;18-13-7-1-5(14(19)20)3-9(16(23)24)11(7)12-8(13)2-6(15(21)22)4-10(12)17(25)26/h2-6H,1H3,(H,22,23);1-4H.
What are the key properties of 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid?
2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid has a molecular weight of 807.47 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid is sourced from PubChem (CID 158805147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).