10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C17H16BrN3O3 — CID 166335427

IUPAC10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESO=[N+]([O-])c1cc(Br)cc(CN2CCN3CCOc4cccc2c43)c1
InChIInChI=1S/C17H16BrN3O3/c18-13-8-12(9-14(10-13)21(22)23)11-20-5-4-19-6-7-24-16-3-1-2-15(20)17(16)19/h1-3,8-10H,4-7,11H2
InChIKeyXEXREKFKWSKSSO-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.58
Rot. Bonds3

About 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 166335427) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID166335427
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESO=[N+]([O-])c1cc(Br)cc(CN2CCN3CCOc4cccc2c43)c1
InChIInChI=1S/C17H16BrN3O3/c18-13-8-12(9-14(10-13)21(22)23)11-20-5-4-19-6-7-24-16-3-1-2-15(20)17(16)19/h1-3,8-10H,4-7,11H2
InChIKeyXEXREKFKWSKSSO-UHFFFAOYSA-N
XLogP3.58
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.58
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-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine
CID 103351376
7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 134327645
10-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 128701574
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
CID 112828801
N-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 103350826
4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine
CID 59199731
1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 103351352
3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one
CID 110670755
4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 103350208
(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 95147970
[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 103351362

Frequently Asked Questions

What is the IUPAC name of 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 166335427) is 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is O=[N+]([O-])c1cc(Br)cc(CN2CCN3CCOc4cccc2c43)c1.
What is the InChIKey of 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is XEXREKFKWSKSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c18-13-8-12(9-14(10-13)21(22)23)11-20-5-4-19-6-7-24-16-3-1-2-15(20)17(16)19/h1-3,8-10H,4-7,11H2.
What are the key properties of 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 390.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 166335427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).