(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone

C16H13Br2NO2 — CID 107874214

IUPAC(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H13Br2NO2/c1-8-12(5-11(18)7-14(8)19)15(20)13-6-10(17)4-9-2-3-21-16(9)13/h4-7H,2-3,19H2,1H3
InChIKeyZAPNOCTYYDNSNB-UHFFFAOYSA-N
MW411.09 g/mol
LogP4.27
Rot. Bonds2

About (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone

(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone (PubChem CID 107874214) has the molecular formula C16H13Br2NO2 and a molecular weight of 411.09 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
PubChem CID107874214
Molecular FormulaC16H13Br2NO2
Molecular Weight411.09 g/mol
Exact Mass408.93
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H13Br2NO2/c1-8-12(5-11(18)7-14(8)19)15(20)13-6-10(17)4-9-2-3-21-16(9)13/h4-7H,2-3,19H2,1H3
InChIKeyZAPNOCTYYDNSNB-UHFFFAOYSA-N
XLogP4.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone with MolForge

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Related Compounds

(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874215
(2-amino-5-fluorophenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544248
(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 102707076
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
CID 104541228
(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone
CID 107874180
(3-amino-5-bromo-2-methylphenyl)-(2,3-dihydro-1H-inden-5-yl)methanone
CID 107874132
(3-amino-5-bromo-2-methylphenyl)-(4-bromo-2,5-dimethylphenyl)methanone
CID 107874173
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309448
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-3-yl)methanone
CID 104541332
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone
CID 107874198
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106892614
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone (CID 107874214) is (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone is Cc1c(N)cc(Br)cc1C(=O)c1cc(Br)cc2c1OCC2.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone?
The InChIKey is ZAPNOCTYYDNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO2/c1-8-12(5-11(18)7-14(8)19)15(20)13-6-10(17)4-9-2-3-21-16(9)13/h4-7H,2-3,19H2,1H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone has a molecular weight of 411.09 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 107874214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).