6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione

C20H11FN2O4 — CID 4592242

IUPAC6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1-c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11FN2O4/c21-17-10-9-12(11-18(17)23(26)27)22-19(24)15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(22)25/h1-11H
InChIKeyMKCQFAKLDVQHSZ-UHFFFAOYSA-N
MW362.32 g/mol
LogP3.55
Rot. Bonds2

About 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione

6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione (PubChem CID 4592242) has the molecular formula C20H11FN2O4 and a molecular weight of 362.32 g/mol. Its IUPAC name is 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione
PubChem CID4592242
Molecular FormulaC20H11FN2O4
Molecular Weight362.32 g/mol
Exact Mass362.07
IUPAC Name6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1-c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11FN2O4/c21-17-10-9-12(11-18(17)23(26)27)22-19(24)15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(22)25/h1-11H
InChIKeyMKCQFAKLDVQHSZ-UHFFFAOYSA-N
XLogP3.55
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-dione
CID 2783302
1-(4-fluoro-3-nitrophenyl)imidazolidin-2-one
CID 115370462
1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one
CID 58287202
4-carbazol-9-yl-2-[4-(5-carbazol-9-yl-2-nitrophenyl)-2,5-difluorophenyl]phenol
CID 59146926
2,6-bis(2-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 634370
1-(4-fluoro-3-nitrophenyl)imidazole
CID 139799498
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
(3S)-3-(2,3-dihydroindol-1-yl)-1-(4-fluoro-3-nitrophenyl)pyrrolidine-2,5-dione
CID 1422426
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98545425
6,7-difluoro-1-(4-fluoro-3-nitrophenyl)-4-oxoquinoline-3-carboxylic acid
CID 19090517

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione (CID 4592242) is 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione is O=c1c2ccccc2c2ccccc2c(=O)n1-c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione?
The InChIKey is MKCQFAKLDVQHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FN2O4/c21-17-10-9-12(11-18(17)23(26)27)22-19(24)15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(22)25/h1-11H.
What are the key properties of 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione?
6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione has a molecular weight of 362.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 4592242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).