7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

C19H11ClN2O5 — CID 1279368

IUPAC7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Cl)cc3)c21
InChIInChI=1S/C19H11ClN2O5/c20-11-5-7-13(8-6-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-3-1-2-4-15(14)27-17/h1-10H,(H,21,23)
InChIKeySAPHMWFMICIXKV-UHFFFAOYSA-N
MW382.76 g/mol
LogP5.40
Rot. Bonds3

About 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 1279368) has the molecular formula C19H11ClN2O5 and a molecular weight of 382.76 g/mol. Its IUPAC name is 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID1279368
Molecular FormulaC19H11ClN2O5
Molecular Weight382.76 g/mol
Exact Mass382.04
IUPAC Name7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Cl)cc3)c21
InChIInChI=1S/C19H11ClN2O5/c20-11-5-7-13(8-6-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-3-1-2-4-15(14)27-17/h1-10H,(H,21,23)
InChIKeySAPHMWFMICIXKV-UHFFFAOYSA-N
XLogP5.40
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.76
LogP ≤ 55.40
H-Bond Donors ≤ 51
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

7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 1043672
9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one
CID 1043736
7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 547795
9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 11646227
[7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium
CID 163438081
9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 163537989
9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one
CID 148570434
2-(3-nitro-10H-phenoxazin-1-yl)acetic acid
CID 142417168
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862
2-(4-chlorophenoxy)-5-nitrophenol
CID 150663089
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 1279368) is 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Cl)cc3)c21.
What is the InChIKey of 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is SAPHMWFMICIXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN2O5/c20-11-5-7-13(8-6-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-3-1-2-4-15(14)27-17/h1-10H,(H,21,23).
What are the key properties of 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 382.76 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 1279368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).