(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid

C16H10N4O9 — CID 98538931

IUPAC(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
SMILESC[C@@H](O/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H10N4O9/c1-7(16(21)22)29-17-15-11-4-8(18(23)24)2-3-10(11)14-12(15)5-9(19(25)26)6-13(14)20(27)28/h2-7H,1H3,(H,21,22)/b17-15+/t7-/m1/s1
InChIKeyQVUKDFLCLHHSTK-OWJNVRHESA-N
MW402.28 g/mol
LogP2.63
Rot. Bonds6

About (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid

(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid (PubChem CID 98538931) has the molecular formula C16H10N4O9 and a molecular weight of 402.28 g/mol. Its IUPAC name is (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
PubChem CID98538931
Molecular FormulaC16H10N4O9
Molecular Weight402.28 g/mol
Exact Mass402.04
IUPAC Name(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
SMILESC[C@@H](O/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H10N4O9/c1-7(16(21)22)29-17-15-11-4-8(18(23)24)2-3-10(11)14-12(15)5-9(19(25)26)6-13(14)20(27)28/h2-7H,1H3,(H,21,22)/b17-15+/t7-/m1/s1
InChIKeyQVUKDFLCLHHSTK-OWJNVRHESA-N
XLogP2.63
TPSA188.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 158805147
(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
CID 89366286
N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
CID 10047609
2,4,7-trinitro-N-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]fluoren-9-imine
CID 22899739
4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide
CID 6279618
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714
methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6796429
3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6871370
N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine
CID 59944953
1,3,7-trinitrofluoren-9-one
CID 3117442
N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile
CID 59944968

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid?
The IUPAC name of (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid (CID 98538931) is (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid is C[C@@H](O/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid?
The InChIKey is QVUKDFLCLHHSTK-OWJNVRHESA-N. The full InChI is InChI=1S/C16H10N4O9/c1-7(16(21)22)29-17-15-11-4-8(18(23)24)2-3-10(11)14-12(15)5-9(19(25)26)6-13(14)20(27)28/h2-7H,1H3,(H,21,22)/b17-15+/t7-/m1/s1.
What are the key properties of (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid?
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid has a molecular weight of 402.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid is sourced from PubChem (CID 98538931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).