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

C20H10ClN3O6 — CID 5285985

IUPAC(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
SMILESO=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C20H10ClN3O6/c21-12-3-1-11(2-4-12)7-16-17-8-13(22(25)26)5-6-15(17)20-18(16)9-14(23(27)28)10-19(20)24(29)30/h1-10H/b16-7+
InChIKeyTVWVSNIBSNCZTL-FRKPEAEDSA-N
MW423.77 g/mol
LogP5.63
Rot. Bonds4

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

(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene (PubChem CID 5285985) has the molecular formula C20H10ClN3O6 and a molecular weight of 423.77 g/mol. Its IUPAC name is (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene.

Molecular Properties

Compound Name(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
PubChem CID5285985
Molecular FormulaC20H10ClN3O6
Molecular Weight423.77 g/mol
Exact Mass423.03
IUPAC Name(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
SMILESO=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C20H10ClN3O6/c21-12-3-1-11(2-4-12)7-16-17-8-13(22(25)26)5-6-15(17)20-18(16)9-14(23(27)28)10-19(20)24(29)30/h1-10H/b16-7+
InChIKeyTVWVSNIBSNCZTL-FRKPEAEDSA-N
XLogP5.63
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775540
2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)methyl]furan
CID 6510728
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide
CID 6279618
2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile
CID 57117064
9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
CID 3114970
1,3,7-trinitrofluoren-9-one
CID 3117442
(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene
CID 102122057
2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene
CID 4650397
N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline
CID 54431747
1-[7-acetyl-9-[(4-nitrophenyl)methylidene]fluoren-2-yl]ethanone
CID 46502063

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene?
The IUPAC name of (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene (CID 5285985) is (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene.
What is the SMILES notation for (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene?
The canonical SMILES for (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene is O=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2.
What is the InChIKey of (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene?
The InChIKey is TVWVSNIBSNCZTL-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H10ClN3O6/c21-12-3-1-11(2-4-12)7-16-17-8-13(22(25)26)5-6-15(17)20-18(16)9-14(23(27)28)10-19(20)24(29)30/h1-10H/b16-7+.
What are the key properties of (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene?
(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene has a molecular weight of 423.77 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene is sourced from PubChem (CID 5285985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).