10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine

C19H14N2O3 — CID 46222399

IUPAC10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine
SMILESO=[N+]([O-])c1ccc(-c2cccc3c2Nc2ccccc2OC3)cc1
InChIInChI=1S/C19H14N2O3/c22-21(23)15-10-8-13(9-11-15)16-5-3-4-14-12-24-18-7-2-1-6-17(18)20-19(14)16/h1-11,20H,12H2
InChIKeyBEHDRDYJAFRQRD-UHFFFAOYSA-N
MW318.33 g/mol
LogP4.90
Rot. Bonds2

About 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine

10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine (PubChem CID 46222399) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine.

Molecular Properties

Compound Name10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine
PubChem CID46222399
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine
SMILESO=[N+]([O-])c1ccc(-c2cccc3c2Nc2ccccc2OC3)cc1
InChIInChI=1S/C19H14N2O3/c22-21(23)15-10-8-13(9-11-15)16-5-3-4-14-12-24-18-7-2-1-6-17(18)20-19(14)16/h1-11,20H,12H2
InChIKeyBEHDRDYJAFRQRD-UHFFFAOYSA-N
XLogP4.90
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68579767
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
1-phenyl-10H-phenoxazine;hydrobromide
CID 67531032
10-[4-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-6H-benzo[c]chromene
CID 169281806
6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817464
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862
N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine
CID 139255658
8-nitro-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 20813911
8-nitro-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazole
CID 90767360
4H-1,4-benzoxazin-3-one;naphthalene
CID 165122765
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686

Frequently Asked Questions

What is the IUPAC name of 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine?
The IUPAC name of 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine (CID 46222399) is 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine.
What is the SMILES notation for 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine?
The canonical SMILES for 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine is O=[N+]([O-])c1ccc(-c2cccc3c2Nc2ccccc2OC3)cc1.
What is the InChIKey of 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine?
The InChIKey is BEHDRDYJAFRQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c22-21(23)15-10-8-13(9-11-15)16-5-3-4-14-12-24-18-7-2-1-6-17(18)20-19(14)16/h1-11,20H,12H2.
What are the key properties of 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine?
10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine has a molecular weight of 318.33 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-nitrophenyl)-6,11-dihydrobenzo[c][1,5]benzoxazepine is sourced from PubChem (CID 46222399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).