9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid

C22H13N3O9 — CID 3114970

IUPAC9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
SMILESCOc1ccc(C=C2c3cc([N+](=O)[O-])cc(C(=O)O)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1
InChIInChI=1S/C22H13N3O9/c1-34-14-4-2-11(3-5-14)6-15-16-7-12(23(28)29)9-18(22(26)27)20(16)21-17(15)8-13(24(30)31)10-19(21)25(32)33/h2-10H,1H3,(H,26,27)
InChIKeyACRADYLGVGIICM-UHFFFAOYSA-N
MW463.36 g/mol
LogP4.69
Rot. Bonds6

About 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid

9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid (PubChem CID 3114970) has the molecular formula C22H13N3O9 and a molecular weight of 463.36 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
PubChem CID3114970
Molecular FormulaC22H13N3O9
Molecular Weight463.36 g/mol
Exact Mass463.07
IUPAC Name9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
SMILESCOc1ccc(C=C2c3cc([N+](=O)[O-])cc(C(=O)O)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1
InChIInChI=1S/C22H13N3O9/c1-34-14-4-2-11(3-5-14)6-15-16-7-12(23(28)29)9-18(22(26)27)20(16)21-17(15)8-13(24(30)31)10-19(21)25(32)33/h2-10H,1H3,(H,26,27)
InChIKeyACRADYLGVGIICM-UHFFFAOYSA-N
XLogP4.69
TPSA175.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775540
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate
CID 101368303
(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
CID 5285985
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
CID 53227505
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid?
The IUPAC name of 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid (CID 3114970) is 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid.
What is the SMILES notation for 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid?
The canonical SMILES for 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid is COc1ccc(C=C2c3cc([N+](=O)[O-])cc(C(=O)O)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid?
The InChIKey is ACRADYLGVGIICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O9/c1-34-14-4-2-11(3-5-14)6-15-16-7-12(23(28)29)9-18(22(26)27)20(16)21-17(15)8-13(24(30)31)10-19(21)25(32)33/h2-10H,1H3,(H,26,27).
What are the key properties of 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid?
9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid has a molecular weight of 463.36 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid is sourced from PubChem (CID 3114970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).