(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate

C21H9N3O10 — CID 101368303

IUPAC(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate
SMILESO=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc3c2-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C3=O)cc1
InChIInChI=1S/C21H9N3O10/c25-9-10-1-3-13(4-2-10)34-21(27)16-7-11(22(28)29)5-14-18(16)19-15(20(14)26)6-12(23(30)31)8-17(19)24(32)33/h1-9H
InChIKeyNEMAGCYWPNUSIG-UHFFFAOYSA-N
MW463.31 g/mol
LogP3.65
Rot. Bonds6

About (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate

(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate (PubChem CID 101368303) has the molecular formula C21H9N3O10 and a molecular weight of 463.31 g/mol. Its IUPAC name is (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate.

Molecular Properties

Compound Name(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate
PubChem CID101368303
Molecular FormulaC21H9N3O10
Molecular Weight463.31 g/mol
Exact Mass463.03
IUPAC Name(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate
SMILESO=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc3c2-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C3=O)cc1
InChIInChI=1S/C21H9N3O10/c25-9-10-1-3-13(4-2-10)34-21(27)16-7-11(22(28)29)5-14-18(16)19-15(20(14)26)6-12(23(30)31)8-17(19)24(32)33/h1-9H
InChIKeyNEMAGCYWPNUSIG-UHFFFAOYSA-N
XLogP3.65
TPSA189.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
CID 3114970
2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
4-(morpholine-4-carbonyl)-2,5,7-trinitrofluoren-9-one
CID 2775587
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
CID 57209242
2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 158805147
2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
CID 2802144
methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate
CID 6050404

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate?
The IUPAC name of (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate (CID 101368303) is (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate.
What is the SMILES notation for (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate?
The canonical SMILES for (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate is O=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc3c2-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C3=O)cc1.
What is the InChIKey of (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate?
The InChIKey is NEMAGCYWPNUSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9N3O10/c25-9-10-1-3-13(4-2-10)34-21(27)16-7-11(22(28)29)5-14-18(16)19-15(20(14)26)6-12(23(30)31)8-17(19)24(32)33/h1-9H.
What are the key properties of (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate?
(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate has a molecular weight of 463.31 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate is sourced from PubChem (CID 101368303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).