4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide

C20H10ClN5O7 — CID 6279618

IUPAC4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide
SMILESO=C(N/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C20H10ClN5O7/c21-11-3-1-10(2-4-11)20(27)23-22-19-15-7-12(24(28)29)5-6-14(15)18-16(19)8-13(25(30)31)9-17(18)26(32)33/h1-9H,(H,23,27)/b22-19+
InChIKeyKMOGZEZRCQBTGJ-ZBJSNUHESA-N
MW467.78 g/mol
LogP4.23
Rot. Bonds5

About 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide

4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide (PubChem CID 6279618) has the molecular formula C20H10ClN5O7 and a molecular weight of 467.78 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide
PubChem CID6279618
Molecular FormulaC20H10ClN5O7
Molecular Weight467.78 g/mol
Exact Mass467.03
IUPAC Name4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide
SMILESO=C(N/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C20H10ClN5O7/c21-11-3-1-10(2-4-11)20(27)23-22-19-15-7-12(24(28)29)5-6-14(15)18-16(19)8-13(25(30)31)9-17(18)26(32)33/h1-9H,(H,23,27)/b22-19+
InChIKeyKMOGZEZRCQBTGJ-ZBJSNUHESA-N
XLogP4.23
TPSA170.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_zone_A(2)', 'substructure': 'N/A'}, {'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

(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
CID 5285985
2,4,7-trinitro-N-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]fluoren-9-imine
CID 22899739
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
CID 10047609
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6796429
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
1,3,7-trinitrofluoren-9-one
CID 3117442
4-chloro-N-(4-nitro-2-pyridinyl)benzamide
CID 3011452

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide (CID 6279618) is 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide is O=C(N/N=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide?
The InChIKey is KMOGZEZRCQBTGJ-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H10ClN5O7/c21-11-3-1-10(2-4-11)20(27)23-22-19-15-7-12(24(28)29)5-6-14(15)18-16(19)8-13(25(30)31)9-17(18)26(32)33/h1-9H,(H,23,27)/b22-19+.
What are the key properties of 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide?
4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide has a molecular weight of 467.78 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide is sourced from PubChem (CID 6279618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).