N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine

C22H17N3O4 — CID 59944953

IUPACN-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine
SMILESCc1ccc2c(c1)/C(=N\c1c(C)cccc1C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C22H17N3O4/c1-12-7-8-16-17(9-12)22(23-21-13(2)5-4-6-14(21)3)18-10-15(24(26)27)11-19(20(16)18)25(28)29/h4-11H,1-3H3/b23-22+
InChIKeyBAIYIMVZMGWPKF-GHVJWSGMSA-N
MW387.40 g/mol
LogP5.58
Rot. Bonds3

About N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine

N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine (PubChem CID 59944953) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine
PubChem CID59944953
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine
SMILESCc1ccc2c(c1)/C(=N\c1c(C)cccc1C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C22H17N3O4/c1-12-7-8-16-17(9-12)22(23-21-13(2)5-4-6-14(21)3)18-10-15(24(26)27)11-19(20(16)18)25(28)29/h4-11H,1-3H3/b23-22+
InChIKeyBAIYIMVZMGWPKF-GHVJWSGMSA-N
XLogP5.58
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile
CID 59944968
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-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
CID 10047609
N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
2-methyl-4,5,7-trinitro-N-(2-phenoxyphenyl)fluoren-9-imine
CID 59944936
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
1,6-dimethylnaphthalene;2,4,6-trinitrophenol
CID 71334987
2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine
CID 54489624
(9E)-9-[isocyano-(2-methylphenyl)methylidene]-2,4,7-trinitrofluorene
CID 58721420
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide
CID 6279618

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine?
The IUPAC name of N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine (CID 59944953) is N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine?
The canonical SMILES for N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine is Cc1ccc2c(c1)/C(=N\c1c(C)cccc1C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2.
What is the InChIKey of N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine?
The InChIKey is BAIYIMVZMGWPKF-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-12-7-8-16-17(9-12)22(23-21-13(2)5-4-6-14(21)3)18-10-15(24(26)27)11-19(20(16)18)25(28)29/h4-11H,1-3H3/b23-22+.
What are the key properties of N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine?
N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine has a molecular weight of 387.40 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine is sourced from PubChem (CID 59944953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).