4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione

C19H11BrO3 — CID 168525701

IUPAC4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione
SMILESCc1cc(Br)c2c(c1-c1ccco1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11BrO3/c1-10-9-13(20)16-17(15(10)14-7-4-8-23-14)19(22)12-6-3-2-5-11(12)18(16)21/h2-9H,1H3
InChIKeyLEMQMRVPTFVCJJ-UHFFFAOYSA-N
MW367.20 g/mol
LogP4.79
Rot. Bonds1

About 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione

4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione (PubChem CID 168525701) has the molecular formula C19H11BrO3 and a molecular weight of 367.20 g/mol. Its IUPAC name is 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione
PubChem CID168525701
Molecular FormulaC19H11BrO3
Molecular Weight367.20 g/mol
Exact Mass365.99
IUPAC Name4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione
SMILESCc1cc(Br)c2c(c1-c1ccco1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11BrO3/c1-10-9-13(20)16-17(15(10)14-7-4-8-23-14)19(22)12-6-3-2-5-11(12)18(16)21/h2-9H,1H3
InChIKeyLEMQMRVPTFVCJJ-UHFFFAOYSA-N
XLogP4.79
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dibromo-3,4-dimethylphenyl)furan
CID 168524606
3-(furan-2-yl)-2-methylinden-1-one
CID 23727587
2-(2-bromo-6-methylphenyl)furan
CID 168524558
2-(3-bromo-2,6-dimethylphenyl)furan
CID 168526131
3-amino-1-methylanthracene-9,10-dione
CID 15716485
2-(4-bromo-5-chloro-2-methylphenyl)furan
CID 168524424
2-bromo-5-(furan-2-yl)-4-methylbenzoic acid
CID 168525376
2-(4-bromo-2-methyl-5-nitrophenyl)furan
CID 168525004
1-methyl-3-nitroanthracene-9,10-dione
CID 86256957
ethane;2-(2-methylphenyl)furan
CID 142082580
N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
CID 5083109
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione?
The IUPAC name of 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione (CID 168525701) is 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione.
What is the SMILES notation for 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione?
The canonical SMILES for 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione is Cc1cc(Br)c2c(c1-c1ccco1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione?
The InChIKey is LEMQMRVPTFVCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrO3/c1-10-9-13(20)16-17(15(10)14-7-4-8-23-14)19(22)12-6-3-2-5-11(12)18(16)21/h2-9H,1H3.
What are the key properties of 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione?
4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione has a molecular weight of 367.20 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione is sourced from PubChem (CID 168525701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).