(3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone

C15H9BrN2O4 — CID 3361709

IUPAC(3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Br)cc2)oc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H9BrN2O4/c16-9-3-1-8(2-4-9)14(19)15-13(17)11-6-5-10(18(20)21)7-12(11)22-15/h1-7H,17H2
InChIKeyRNOBWEKCGACXCG-UHFFFAOYSA-N
MW361.15 g/mol
LogP3.92
Rot. Bonds3

About (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone

(3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone (PubChem CID 3361709) has the molecular formula C15H9BrN2O4 and a molecular weight of 361.15 g/mol. Its IUPAC name is (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone.

Molecular Properties

Compound Name(3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone
PubChem CID3361709
Molecular FormulaC15H9BrN2O4
Molecular Weight361.15 g/mol
Exact Mass359.97
IUPAC Name(3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Br)cc2)oc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H9BrN2O4/c16-9-3-1-8(2-4-9)14(19)15-13(17)11-6-5-10(18(20)21)7-12(11)22-15/h1-7H,17H2
InChIKeyRNOBWEKCGACXCG-UHFFFAOYSA-N
XLogP3.92
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile
CID 135057804
(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone
CID 4710857
N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide
CID 57024288
(6-bromo-3-methyl-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 102949358
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
(3-amino-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 619566
(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241
(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 3325153
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide
CID 3445710
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
CID 54199462
3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
CID 803669

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone?
The IUPAC name of (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone (CID 3361709) is (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone.
What is the SMILES notation for (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone?
The canonical SMILES for (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone is Nc1c(C(=O)c2ccc(Br)cc2)oc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone?
The InChIKey is RNOBWEKCGACXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O4/c16-9-3-1-8(2-4-9)14(19)15-13(17)11-6-5-10(18(20)21)7-12(11)22-15/h1-7H,17H2.
What are the key properties of (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone?
(3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone has a molecular weight of 361.15 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone is sourced from PubChem (CID 3361709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).