10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C17H14BrN3O3S — CID 71821201

IUPAC10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCC12CC(NC(=S)N1c1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C17H14BrN3O3S/c1-17-9-14(13-8-12(21(22)23)5-6-15(13)24-17)19-16(25)20(17)11-4-2-3-10(18)7-11/h2-8,14H,9H2,1H3,(H,19,25)
InChIKeyMMAGUTLRKGKJAD-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.29
Rot. Bonds2

About 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 71821201) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID71821201
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCC12CC(NC(=S)N1c1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C17H14BrN3O3S/c1-17-9-14(13-8-12(21(22)23)5-6-15(13)24-17)19-16(25)20(17)11-4-2-3-10(18)7-11/h2-8,14H,9H2,1H3,(H,19,25)
InChIKeyMMAGUTLRKGKJAD-UHFFFAOYSA-N
XLogP4.29
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.29
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 71821201) is 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CC12CC(NC(=S)N1c1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is MMAGUTLRKGKJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-17-9-14(13-8-12(21(22)23)5-6-15(13)24-17)19-16(25)20(17)11-4-2-3-10(18)7-11/h2-8,14H,9H2,1H3,(H,19,25).
What are the key properties of 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 420.29 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 71821201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).