3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione

C25H16Br2N2O2 — CID 132563166

IUPAC3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione
SMILESCN1N=C(c2cccc(Br)c2)C(c2cccc(Br)c2)C2=C1c1ccccc1C(=O)C2=O
InChIInChI=1S/C25H16Br2N2O2/c1-29-23-18-10-2-3-11-19(18)24(30)25(31)21(23)20(14-6-4-8-16(26)12-14)22(28-29)15-7-5-9-17(27)13-15/h2-13,20H,1H3
InChIKeyYDDMZJOAWDOBBW-UHFFFAOYSA-N
MW536.22 g/mol
LogP5.82
Rot. Bonds2

About 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione

3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione (PubChem CID 132563166) has the molecular formula C25H16Br2N2O2 and a molecular weight of 536.22 g/mol. Its IUPAC name is 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione.

Molecular Properties

Compound Name3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione
PubChem CID132563166
Molecular FormulaC25H16Br2N2O2
Molecular Weight536.22 g/mol
Exact Mass533.96
IUPAC Name3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione
SMILESCN1N=C(c2cccc(Br)c2)C(c2cccc(Br)c2)C2=C1c1ccccc1C(=O)C2=O
InChIInChI=1S/C25H16Br2N2O2/c1-29-23-18-10-2-3-11-19(18)24(30)25(31)21(23)20(14-6-4-8-16(26)12-14)22(28-29)15-7-5-9-17(27)13-15/h2-13,20H,1H3
InChIKeyYDDMZJOAWDOBBW-UHFFFAOYSA-N
XLogP5.82
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.22
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 122374845
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CID 2336615
2-(3-bromophenyl)-3-hydroxy-2,3-dihydrochromen-4-one
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CID 2848521
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CID 44540237
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CID 7253921
1-bromo-3-phenylbenzene;ethane
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lithium;1-bromo-3-phenylbenzene;hydride
CID 174710414
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione?
The IUPAC name of 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione (CID 132563166) is 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione.
What is the SMILES notation for 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione?
The canonical SMILES for 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione is CN1N=C(c2cccc(Br)c2)C(c2cccc(Br)c2)C2=C1c1ccccc1C(=O)C2=O.
What is the InChIKey of 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione?
The InChIKey is YDDMZJOAWDOBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br2N2O2/c1-29-23-18-10-2-3-11-19(18)24(30)25(31)21(23)20(14-6-4-8-16(26)12-14)22(28-29)15-7-5-9-17(27)13-15/h2-13,20H,1H3.
What are the key properties of 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione?
3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione has a molecular weight of 536.22 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione is sourced from PubChem (CID 132563166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).