(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one

C16H14BrNO4 — CID 8563079

IUPAC(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
SMILESCc1ccc(O[C@H](C)C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrNO4/c1-10-3-8-15(14(9-10)18(20)21)22-11(2)16(19)12-4-6-13(17)7-5-12/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyVKEHZRSBQZDXNJ-LLVKDONJSA-N
MW364.20 g/mol
LogP4.32
Rot. Bonds5

About (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one

(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one (PubChem CID 8563079) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
PubChem CID8563079
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
SMILESCc1ccc(O[C@H](C)C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrNO4/c1-10-3-8-15(14(9-10)18(20)21)22-11(2)16(19)12-4-6-13(17)7-5-12/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyVKEHZRSBQZDXNJ-LLVKDONJSA-N
XLogP4.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-1-[4-(difluoromethoxy)phenyl]-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8560303
(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8561805
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738
N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide
CID 39952567
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
(2R)-N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8560082
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253
2-(4-bromo-2-fluorophenoxy)-1-(4-bromophenyl)propan-1-one
CID 60626928
N-[4-[2-(4-methoxy-2-nitrophenoxy)propanoyl]phenyl]acetamide
CID 154763377
2-(2-amino-4-methylphenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307778
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one?
The IUPAC name of (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one (CID 8563079) is (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one is Cc1ccc(O[C@H](C)C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one?
The InChIKey is VKEHZRSBQZDXNJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10-3-8-15(14(9-10)18(20)21)22-11(2)16(19)12-4-6-13(17)7-5-12/h3-9,11H,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one?
(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one has a molecular weight of 364.20 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 8563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).