(9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene

C22H12N4O6 — CID 58721420

IUPAC(9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene
SMILES[C-]#[N+]/C(=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])c1ccccc1C
InChIInChI=1S/C22H12N4O6/c1-12-5-3-4-6-15(12)22(23-2)21-17-9-13(24(27)28)7-8-16(17)20-18(21)10-14(25(29)30)11-19(20)26(31)32/h3-11H,1H3/b22-21+
InChIKeyXBZWXYZIEOZVGB-QURGRASLSA-N
MW428.36 g/mol
LogP5.54
Rot. Bonds4

About (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene

(9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene (PubChem CID 58721420) has the molecular formula C22H12N4O6 and a molecular weight of 428.36 g/mol. Its IUPAC name is (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene.

Molecular Properties

Compound Name(9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene
PubChem CID58721420
Molecular FormulaC22H12N4O6
Molecular Weight428.36 g/mol
Exact Mass428.08
IUPAC Name(9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene
SMILES[C-]#[N+]/C(=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])c1ccccc1C
InChIInChI=1S/C22H12N4O6/c1-12-5-3-4-6-15(12)22(23-2)21-17-9-13(24(27)28)7-8-16(17)20-18(21)10-14(25(29)30)11-19(20)26(31)32/h3-11H,1H3/b22-21+
InChIKeyXBZWXYZIEOZVGB-QURGRASLSA-N
XLogP5.54
TPSA133.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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

1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine
CID 59944953
N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
CID 10047609
1,3,7-trinitrofluoren-9-one
CID 3117442
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
2-(2,4-dinitrophenyl)benzenecarbothioic S-acid
CID 90765471
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)methyl]furan
CID 6510728
(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
CID 5285985
5,7-dinitro-9-oxofluorene-2-carbonitrile
CID 71329076

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene?
The IUPAC name of (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene (CID 58721420) is (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene.
What is the SMILES notation for (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene?
The canonical SMILES for (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene is [C-]#[N+]/C(=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])c1ccccc1C.
What is the InChIKey of (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene?
The InChIKey is XBZWXYZIEOZVGB-QURGRASLSA-N. The full InChI is InChI=1S/C22H12N4O6/c1-12-5-3-4-6-15(12)22(23-2)21-17-9-13(24(27)28)7-8-16(17)20-18(21)10-14(25(29)30)11-19(20)26(31)32/h3-11H,1H3/b22-21+.
What are the key properties of (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene?
(9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene has a molecular weight of 428.36 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene is sourced from PubChem (CID 58721420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).