5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one

C14H9Br2NO3 — CID 135017168

IUPAC5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one
SMILESNc1ccc2c(c1C(=O)c1occ(Br)c1Br)CCC2=O
InChIInChI=1S/C14H9Br2NO3/c15-8-5-20-14(12(8)16)13(19)11-7-2-4-10(18)6(7)1-3-9(11)17/h1,3,5H,2,4,17H2
InChIKeyFSXIWNABYGMLLZ-UHFFFAOYSA-N
MW399.04 g/mol
LogP3.75
Rot. Bonds2

About 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one

5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one (PubChem CID 135017168) has the molecular formula C14H9Br2NO3 and a molecular weight of 399.04 g/mol. Its IUPAC name is 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one
PubChem CID135017168
Molecular FormulaC14H9Br2NO3
Molecular Weight399.04 g/mol
Exact Mass396.89
IUPAC Name5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one
SMILESNc1ccc2c(c1C(=O)c1occ(Br)c1Br)CCC2=O
InChIInChI=1S/C14H9Br2NO3/c15-8-5-20-14(12(8)16)13(19)11-7-2-4-10(18)6(7)1-3-9(11)17/h1,3,5H,2,4,17H2
InChIKeyFSXIWNABYGMLLZ-UHFFFAOYSA-N
XLogP3.75
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-methyl-2,3-dihydroinden-1-one;hydrochloride
CID 138106165
4-bromo-2,3-dihydroinden-1-one;methanamine
CID 174616015
4-(4-bromobenzoyl)-2,3-dihydroinden-1-one
CID 13193100
7-bromo-3-oxo-1,2-dihydroindene-5-carboxamide
CID 130038915
9-bromo-1,2-dihydrocyclopenta[a]naphthalen-3-one
CID 157023468
(1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione
CID 163009553
4-(4-fluorobenzoyl)-2,3-dihydroinden-1-one
CID 13193099
4-hydroxy-1-oxo-2,3-dihydroindene-5-carboxylic acid
CID 55297492
4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid
CID 160607038
4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid
CID 162196024
(7-methoxy-4,5-dihydrobenzo[g][2]benzofuran-1-yl)-phenylmethanone
CID 102169217
(4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
CID 86700769

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one (CID 135017168) is 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one is Nc1ccc2c(c1C(=O)c1occ(Br)c1Br)CCC2=O.
What is the InChIKey of 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one?
The InChIKey is FSXIWNABYGMLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO3/c15-8-5-20-14(12(8)16)13(19)11-7-2-4-10(18)6(7)1-3-9(11)17/h1,3,5H,2,4,17H2.
What are the key properties of 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one?
5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one has a molecular weight of 399.04 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dibromofuran-2-carbonyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 135017168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).