2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione

C18H10Br2O3 — CID 1072150

IUPAC2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione
SMILESO=C(CBr)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H10Br2O3/c19-9-14(21)16-15(10-5-7-11(20)8-6-10)17(22)12-3-1-2-4-13(12)18(16)23/h1-8H,9H2
InChIKeyNSSLMMPCQNLNCX-UHFFFAOYSA-N
MW434.08 g/mol
LogP4.25
Rot. Bonds3

About 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione

2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione (PubChem CID 1072150) has the molecular formula C18H10Br2O3 and a molecular weight of 434.08 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione
PubChem CID1072150
Molecular FormulaC18H10Br2O3
Molecular Weight434.08 g/mol
Exact Mass431.90
IUPAC Name2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione
SMILESO=C(CBr)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H10Br2O3/c19-9-14(21)16-15(10-5-7-11(20)8-6-10)17(22)12-3-1-2-4-13(12)18(16)23/h1-8H,9H2
InChIKeyNSSLMMPCQNLNCX-UHFFFAOYSA-N
XLogP4.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.08
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-Bromophenacyl bromide
CID 7454
2-(4-Bromophenyl)-1H-indene-1,3(2H)-dione
CID 14369
4,4'-Dibromobenzil
CID 96430
1-Propanone, 2,3-dibromo-1,3-diphenyl-
CID 95342
6-Bromo-1,2-naphthoquinone
CID 23384
2,3-Dibromo-1,4-naphthoquinone
CID 83259
2,2,4'-Tribromoacetophenone
CID 25776
4-Bromobenzophenone
CID 7030
1,3-Propanedione, 2-bromo-1,3-diphenyl-
CID 12890
Isobromindione
CID 68953
4,4'-Dibromobenzophenone
CID 72868
1,4-Naphthalenedione, 2-bromo-
CID 74944

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione?
The IUPAC name of 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione (CID 1072150) is 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione is O=C(CBr)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione?
The InChIKey is NSSLMMPCQNLNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2O3/c19-9-14(21)16-15(10-5-7-11(20)8-6-10)17(22)12-3-1-2-4-13(12)18(16)23/h1-8H,9H2.
What are the key properties of 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione?
2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione has a molecular weight of 434.08 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione is sourced from PubChem (CID 1072150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).