(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate

C16H12BrNO5 — CID 4249420

IUPAC(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C16H12BrNO5/c1-9-3-4-12(8-14(9)18(21)22)16(20)23-15-6-5-11(10(2)19)7-13(15)17/h3-8H,1-2H3
InChIKeyUGNKYKYKSWJGTH-UHFFFAOYSA-N
MW378.18 g/mol
LogP4.09
Rot. Bonds4

About (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate

(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate (PubChem CID 4249420) has the molecular formula C16H12BrNO5 and a molecular weight of 378.18 g/mol. Its IUPAC name is (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate
PubChem CID4249420
Molecular FormulaC16H12BrNO5
Molecular Weight378.18 g/mol
Exact Mass376.99
IUPAC Name(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C16H12BrNO5/c1-9-3-4-12(8-14(9)18(21)22)16(20)23-15-6-5-11(10(2)19)7-13(15)17/h3-8H,1-2H3
InChIKeyUGNKYKYKSWJGTH-UHFFFAOYSA-N
XLogP4.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 54.09
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886
(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084
[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate
CID 3092073
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
[3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone
CID 54025741
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate?
The IUPAC name of (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate (CID 4249420) is (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate.
What is the SMILES notation for (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate?
The canonical SMILES for (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate is CC(=O)c1ccc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate?
The InChIKey is UGNKYKYKSWJGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO5/c1-9-3-4-12(8-14(9)18(21)22)16(20)23-15-6-5-11(10(2)19)7-13(15)17/h3-8H,1-2H3.
What are the key properties of (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate?
(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate has a molecular weight of 378.18 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 4249420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).