(8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C18H11BrN8O3 — CID 137157624

IUPAC(8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESO=c1[nH]nc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@H]2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11BrN8O3/c19-10-7-5-9(6-8-10)14-13-15(17(28)22-21-14)20-18-23-24-25-26(18)16(13)11-3-1-2-4-12(11)27(29)30/h1-8,16H,(H,22,28)(H,20,23,25)/t16-/m0/s1
InChIKeyHZYHVYUMJGVSII-INIZCTEOSA-N
MW467.24 g/mol
LogP2.79
Rot. Bonds3

About (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

(8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 137157624) has the molecular formula C18H11BrN8O3 and a molecular weight of 467.24 g/mol. Its IUPAC name is (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID137157624
Molecular FormulaC18H11BrN8O3
Molecular Weight467.24 g/mol
Exact Mass466.01
IUPAC Name(8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESO=c1[nH]nc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@H]2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11BrN8O3/c19-10-7-5-9(6-8-10)14-13-15(17(28)22-21-14)20-18-23-24-25-26(18)16(13)11-3-1-2-4-12(11)27(29)30/h1-8,16H,(H,22,28)(H,20,23,25)/t16-/m0/s1
InChIKeyHZYHVYUMJGVSII-INIZCTEOSA-N
XLogP2.79
TPSA144.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 137157624) is (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is O=c1[nH]nc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@H]2c1ccccc1[N+](=O)[O-].
What is the InChIKey of (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is HZYHVYUMJGVSII-INIZCTEOSA-N. The full InChI is InChI=1S/C18H11BrN8O3/c19-10-7-5-9(6-8-10)14-13-15(17(28)22-21-14)20-18-23-24-25-26(18)16(13)11-3-1-2-4-12(11)27(29)30/h1-8,16H,(H,22,28)(H,20,23,25)/t16-/m0/s1.
What are the key properties of (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 467.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 137157624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).