N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine

C21H14N4O6 — CID 10047609

IUPACN-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
SMILESCCc1ccccc1/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C21H14N4O6/c1-2-12-5-3-4-6-18(12)22-21-16-9-13(23(26)27)7-8-15(16)20-17(21)10-14(24(28)29)11-19(20)25(30)31/h3-11H,2H2,1H3/b22-21+
InChIKeyNGZDLENDIZDKJC-QURGRASLSA-N
MW418.37 g/mol
LogP5.12
Rot. Bonds5

About N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine

N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine (PubChem CID 10047609) has the molecular formula C21H14N4O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
PubChem CID10047609
Molecular FormulaC21H14N4O6
Molecular Weight418.37 g/mol
Exact Mass418.09
IUPAC NameN-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
SMILESCCc1ccccc1/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C21H14N4O6/c1-2-12-5-3-4-6-18(12)22-21-16-9-13(23(26)27)7-8-15(16)20-17(21)10-14(24(28)29)11-19(20)25(30)31/h3-11H,2H2,1H3/b22-21+
InChIKeyNGZDLENDIZDKJC-QURGRASLSA-N
XLogP5.12
TPSA141.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine
CID 54489624
N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
2,4,7-trinitro-N-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]fluoren-9-imine
CID 22899739
N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine
CID 59944953
3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile
CID 59944968
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
2-methyl-4,5,7-trinitro-N-(2-phenoxyphenyl)fluoren-9-imine
CID 59944936
4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide
CID 6279618
1,3,7-trinitrofluoren-9-one
CID 3117442
(9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene
CID 58721420
(NE)-N-(2-nitrofluoren-9-ylidene)hydroxylamine
CID 5354534
2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)methyl]furan
CID 6510728

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine?
The IUPAC name of N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine (CID 10047609) is N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine.
What is the SMILES notation for N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine?
The canonical SMILES for N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine is CCc1ccccc1/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].
What is the InChIKey of N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine?
The InChIKey is NGZDLENDIZDKJC-QURGRASLSA-N. The full InChI is InChI=1S/C21H14N4O6/c1-2-12-5-3-4-6-18(12)22-21-16-9-13(23(26)27)7-8-15(16)20-17(21)10-14(24(28)29)11-19(20)25(30)31/h3-11H,2H2,1H3/b22-21+.
What are the key properties of N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine?
N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine has a molecular weight of 418.37 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine is sourced from PubChem (CID 10047609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).