1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione

C14H10Br2O2 — CID 15169769

IUPAC1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cccc2c(Br)cc(Br)cc12
InChIInChI=1S/C14H10Br2O2/c1-8(17)5-14(18)11-4-2-3-10-12(11)6-9(15)7-13(10)16/h2-4,6-7H,5H2,1H3
InChIKeyDCOUNUOKBKEOBU-UHFFFAOYSA-N
MW370.04 g/mol
LogP4.53
Rot. Bonds3

About 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione

1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione (PubChem CID 15169769) has the molecular formula C14H10Br2O2 and a molecular weight of 370.04 g/mol. Its IUPAC name is 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione
PubChem CID15169769
Molecular FormulaC14H10Br2O2
Molecular Weight370.04 g/mol
Exact Mass367.90
IUPAC Name1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cccc2c(Br)cc(Br)cc12
InChIInChI=1S/C14H10Br2O2/c1-8(17)5-14(18)11-4-2-3-10-12(11)6-9(15)7-13(10)16/h2-4,6-7H,5H2,1H3
InChIKeyDCOUNUOKBKEOBU-UHFFFAOYSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5,7-dibromonaphthalene-1-carboxylic acid
CID 15169765
1-(2-acetylphenyl)butane-1,3-dione
CID 56993982
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
2-amino-3-(3-oxobutanoyl)benzoic acid
CID 154106250
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
1-[2-(methylamino)phenyl]butane-1,3-dione
CID 23343456
2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate
CID 6959438
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
5-bromonaphthalene-1-carbohydrazide
CID 22115886
1-(10-bromophenanthren-4-yl)ethanone
CID 600483
2,3-dihydroxy-N-(2,4,6-tribromophenyl)benzamide
CID 114343907
7-bromo-N-methylnaphthalene-1-carboxamide
CID 178046455

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione?
The IUPAC name of 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione (CID 15169769) is 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione is CC(=O)CC(=O)c1cccc2c(Br)cc(Br)cc12.
What is the InChIKey of 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione?
The InChIKey is DCOUNUOKBKEOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O2/c1-8(17)5-14(18)11-4-2-3-10-12(11)6-9(15)7-13(10)16/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione?
1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione has a molecular weight of 370.04 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dibromonaphthalen-1-yl)butane-1,3-dione is sourced from PubChem (CID 15169769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).