4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine

C17H16N2O5 — CID 33449280

IUPAC4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc2c(c(CN3CCOc4ccccc43)c1)OCOC2
InChIInChI=1S/C17H16N2O5/c20-19(21)14-7-12(17-13(8-14)10-22-11-24-17)9-18-5-6-23-16-4-2-1-3-15(16)18/h1-4,7-8H,5-6,9-11H2
InChIKeyCATIDMCXKQBGMJ-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.86
Rot. Bonds3

About 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine

4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 33449280) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID33449280
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc2c(c(CN3CCOc4ccccc43)c1)OCOC2
InChIInChI=1S/C17H16N2O5/c20-19(21)14-7-12(17-13(8-14)10-22-11-24-17)9-18-5-6-23-16-4-2-1-3-15(16)18/h1-4,7-8H,5-6,9-11H2
InChIKeyCATIDMCXKQBGMJ-UHFFFAOYSA-N
XLogP2.86
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.86
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'}

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Related Compounds

1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 5033670
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2428105
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
CID 24534511
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine (CID 33449280) is 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1cc2c(c(CN3CCOc4ccccc43)c1)OCOC2.
What is the InChIKey of 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CATIDMCXKQBGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-19(21)14-7-12(17-13(8-14)10-22-11-24-17)9-18-5-6-23-16-4-2-1-3-15(16)18/h1-4,7-8H,5-6,9-11H2.
What are the key properties of 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 328.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 33449280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).