2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

C19H13BrO3 — CID 45258011

IUPAC2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CCC(c1ccc(Br)cc1)O2
InChIInChI=1S/C19H13BrO3/c20-12-7-5-11(6-8-12)16-10-9-15-18(22)17(21)13-3-1-2-4-14(13)19(15)23-16/h1-8,16H,9-10H2
InChIKeyYXZZLOODBWWGKV-UHFFFAOYSA-N
MW369.21 g/mol
LogP4.48
Rot. Bonds1

About 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (PubChem CID 45258011) has the molecular formula C19H13BrO3 and a molecular weight of 369.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
PubChem CID45258011
Molecular FormulaC19H13BrO3
Molecular Weight369.21 g/mol
Exact Mass368.00
IUPAC Name2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CCC(c1ccc(Br)cc1)O2
InChIInChI=1S/C19H13BrO3/c20-12-7-5-11(6-8-12)16-10-9-15-18(22)17(21)13-3-1-2-4-14(13)19(15)23-16/h1-8,16H,9-10H2
InChIKeyYXZZLOODBWWGKV-UHFFFAOYSA-N
XLogP4.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-Bromo-2,2-dimethyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione
CID 264070
3-Bromo-2,2-dimethylbenzo[h]chromene-5,6-dione
CID 20662782
3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
2-Phenyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 15743021
2-methyl-2-phenyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione
CID 11722562
3,4-dihydro-2H-benzo[h]chromene-5,6-dione
CID 14710437
2-(2-Bromopropan-2-yl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 10358679
(2,2-Dimethyl-5,6-dioxo-3,4-dihydrobenzo[h]chromen-3-yl) 4-bromobenzoate
CID 16109212
2-(1-Oxoisochromen-3-yl)ethyl 3-bromobenzoate
CID 44142503
3-(4-Bromophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 122187680
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
3-(2-(4-bromophenyl)-2-oxoethyl)isobenzofuran-1(3H)-one
CID 2952573

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The IUPAC name of 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (CID 45258011) is 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.
What is the SMILES notation for 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The canonical SMILES for 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is O=C1C(=O)c2ccccc2C2=C1CCC(c1ccc(Br)cc1)O2.
What is the InChIKey of 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The InChIKey is YXZZLOODBWWGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO3/c20-12-7-5-11(6-8-12)16-10-9-15-18(22)17(21)13-3-1-2-4-14(13)19(15)23-16/h1-8,16H,9-10H2.
What are the key properties of 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione has a molecular weight of 369.21 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is sourced from PubChem (CID 45258011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).