(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone

C14H14BrNO2 — CID 107874180

IUPAC(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2cc(Br)cc(N)c2C)c(C)o1
InChIInChI=1S/C14H14BrNO2/c1-7-4-12(9(3)18-7)14(17)11-5-10(15)6-13(16)8(11)2/h4-6H,16H2,1-3H3
InChIKeyKRJSEXGTCZHTOF-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.78
Rot. Bonds2

About (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone

(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 107874180) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone
PubChem CID107874180
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2cc(Br)cc(N)c2C)c(C)o1
InChIInChI=1S/C14H14BrNO2/c1-7-4-12(9(3)18-7)14(17)11-5-10(15)6-13(16)8(11)2/h4-6H,16H2,1-3H3
InChIKeyKRJSEXGTCZHTOF-UHFFFAOYSA-N
XLogP3.78
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-5-bromo-2-methylphenyl)-(4-bromo-2,5-dimethylphenyl)methanone
CID 107874173
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874214
(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 115962562
(4-bromothiophen-3-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 115784193
(3-amino-5-bromo-2-methylphenyl)-(2,5-diethylphenyl)methanone
CID 107874174
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2-ethoxyphenyl)methanone
CID 107874153
(3-bromo-2,4,6-trimethylphenyl)-(2,5-dimethylfuran-3-yl)methanone
CID 114249206
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone
CID 107874198
[4-bromo-2-(trifluoromethyl)phenyl]-(2,5-dimethylfuran-3-yl)methanone
CID 107332666
(3-amino-5-bromo-2-methylphenyl)-(2,3-dihydro-1H-inden-5-yl)methanone
CID 107874132
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 43463533
(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874215

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone (CID 107874180) is (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)c2cc(Br)cc(N)c2C)c(C)o1.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is KRJSEXGTCZHTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-7-4-12(9(3)18-7)14(17)11-5-10(15)6-13(16)8(11)2/h4-6H,16H2,1-3H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 308.18 g/mol, XLogP of 3.78, 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)-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 107874180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).