8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one

C20H14BrN3O3 — CID 139231757

IUPAC8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one
SMILESO=C1C2=C(c3ccccc31)N1CCNC1=C([N+](=O)[O-])C2c1ccc(Br)cc1
InChIInChI=1S/C20H14BrN3O3/c21-12-7-5-11(6-8-12)15-16-17(13-3-1-2-4-14(13)19(16)25)23-10-9-22-20(23)18(15)24(26)27/h1-8,15,22H,9-10H2
InChIKeyFBKOJUPDKLLSGC-UHFFFAOYSA-N
MW424.25 g/mol
LogP3.50
Rot. Bonds2

About 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one

8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one (PubChem CID 139231757) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one
PubChem CID139231757
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one
SMILESO=C1C2=C(c3ccccc31)N1CCNC1=C([N+](=O)[O-])C2c1ccc(Br)cc1
InChIInChI=1S/C20H14BrN3O3/c21-12-7-5-11(6-8-12)15-16-17(13-3-1-2-4-14(13)19(16)25)23-10-9-22-20(23)18(15)24(26)27/h1-8,15,22H,9-10H2
InChIKeyFBKOJUPDKLLSGC-UHFFFAOYSA-N
XLogP3.50
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.50
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'}

Analyze 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one?
The IUPAC name of 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one (CID 139231757) is 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one.
What is the SMILES notation for 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one?
The canonical SMILES for 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one is O=C1C2=C(c3ccccc31)N1CCNC1=C([N+](=O)[O-])C2c1ccc(Br)cc1.
What is the InChIKey of 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one?
The InChIKey is FBKOJUPDKLLSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c21-12-7-5-11(6-8-12)15-16-17(13-3-1-2-4-14(13)19(16)25)23-10-9-22-20(23)18(15)24(26)27/h1-8,15,22H,9-10H2.
What are the key properties of 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one?
8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one has a molecular weight of 424.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-7-nitro-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaen-10-one is sourced from PubChem (CID 139231757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).