9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one

C21H15NO5 — CID 148570434

IUPAC9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCc1ccc2c(c1)Oc1cc([N+](=O)[O-])cc(Oc3ccccc3)c1C(=O)C2
InChIInChI=1S/C21H15NO5/c1-13-7-8-14-10-17(23)21-19(26-16-5-3-2-4-6-16)11-15(22(24)25)12-20(21)27-18(14)9-13/h2-9,11-12H,10H2,1H3
InChIKeyJWHCJJJZXPIMCE-UHFFFAOYSA-N
MW361.35 g/mol
LogP5.23
Rot. Bonds3

About 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one

9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one (PubChem CID 148570434) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one
PubChem CID148570434
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCc1ccc2c(c1)Oc1cc([N+](=O)[O-])cc(Oc3ccccc3)c1C(=O)C2
InChIInChI=1S/C21H15NO5/c1-13-7-8-14-10-17(23)21-19(26-16-5-3-2-4-6-16)11-15(22(24)25)12-20(21)27-18(14)9-13/h2-9,11-12H,10H2,1H3
InChIKeyJWHCJJJZXPIMCE-UHFFFAOYSA-N
XLogP5.23
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 55.23
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

7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 1279368
3,6-dinitro-9H-xanthene
CID 23462424
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
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
7-methyl-1,3-dinitrodibenzo-p-dioxin
CID 134912899
N-methyl-4-nitro-2-phenoxyaniline
CID 149465718
(5-methyl-2-nitrophenyl)-(2-phenoxyphenyl)methanol
CID 163666008
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 11646227

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one?
The IUPAC name of 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one (CID 148570434) is 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one is Cc1ccc2c(c1)Oc1cc([N+](=O)[O-])cc(Oc3ccccc3)c1C(=O)C2.
What is the InChIKey of 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one?
The InChIKey is JWHCJJJZXPIMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-13-7-8-14-10-17(23)21-19(26-16-5-3-2-4-6-16)11-15(22(24)25)12-20(21)27-18(14)9-13/h2-9,11-12H,10H2,1H3.
What are the key properties of 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one?
9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one has a molecular weight of 361.35 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 148570434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).