1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole

C23H16BrN3O2 — CID 27183373

IUPAC1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole
SMILESO=[N+]([O-])c1ccc(-n2nc3c(c2-c2cccc(Br)c2)-c2ccccc2CC3)cc1
InChIInChI=1S/C23H16BrN3O2/c24-17-6-3-5-16(14-17)23-22-20-7-2-1-4-15(20)8-13-21(22)25-26(23)18-9-11-19(12-10-18)27(28)29/h1-7,9-12,14H,8,13H2
InChIKeyBTPCOAKSQWPMKB-UHFFFAOYSA-N
MW446.30 g/mol
LogP5.98
Rot. Bonds3

About 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole

1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole (PubChem CID 27183373) has the molecular formula C23H16BrN3O2 and a molecular weight of 446.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole
PubChem CID27183373
Molecular FormulaC23H16BrN3O2
Molecular Weight446.30 g/mol
Exact Mass445.04
IUPAC Name1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole
SMILESO=[N+]([O-])c1ccc(-n2nc3c(c2-c2cccc(Br)c2)-c2ccccc2CC3)cc1
InChIInChI=1S/C23H16BrN3O2/c24-17-6-3-5-16(14-17)23-22-20-7-2-1-4-15(20)8-13-21(22)25-26(23)18-9-11-19(12-10-18)27(28)29/h1-7,9-12,14H,8,13H2
InChIKeyBTPCOAKSQWPMKB-UHFFFAOYSA-N
XLogP5.98
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.98
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole?
The IUPAC name of 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole (CID 27183373) is 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole.
What is the SMILES notation for 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole?
The canonical SMILES for 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole is O=[N+]([O-])c1ccc(-n2nc3c(c2-c2cccc(Br)c2)-c2ccccc2CC3)cc1.
What is the InChIKey of 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole?
The InChIKey is BTPCOAKSQWPMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O2/c24-17-6-3-5-16(14-17)23-22-20-7-2-1-4-15(20)8-13-21(22)25-26(23)18-9-11-19(12-10-18)27(28)29/h1-7,9-12,14H,8,13H2.
What are the key properties of 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole?
1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole has a molecular weight of 446.30 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole is sourced from PubChem (CID 27183373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).