6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one

C13H16BrNO4 — CID 106798888

IUPAC6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one
SMILESCOc1ccc([N+](=O)[O-])cc1CCC(=O)CCCBr
InChIInChI=1S/C13H16BrNO4/c1-19-13-7-5-11(15(17)18)9-10(13)4-6-12(16)3-2-8-14/h5,7,9H,2-4,6,8H2,1H3
InChIKeyVEFPEPCNZQJKRK-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.28
Rot. Bonds8

About 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one

6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one (PubChem CID 106798888) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one.

Molecular Properties

Compound Name6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one
PubChem CID106798888
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one
SMILESCOc1ccc([N+](=O)[O-])cc1CCC(=O)CCCBr
InChIInChI=1S/C13H16BrNO4/c1-19-13-7-5-11(15(17)18)9-10(13)4-6-12(16)3-2-8-14/h5,7,9H,2-4,6,8H2,1H3
InChIKeyVEFPEPCNZQJKRK-UHFFFAOYSA-N
XLogP3.28
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-2-amine
CID 62548144
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-(2-methoxyethyl)-2-(2-methoxy-5-nitrophenyl)ethanamine
CID 62550623

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one?
The IUPAC name of 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one (CID 106798888) is 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one.
What is the SMILES notation for 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one?
The canonical SMILES for 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one is COc1ccc([N+](=O)[O-])cc1CCC(=O)CCCBr.
What is the InChIKey of 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one?
The InChIKey is VEFPEPCNZQJKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-19-13-7-5-11(15(17)18)9-10(13)4-6-12(16)3-2-8-14/h5,7,9H,2-4,6,8H2,1H3.
What are the key properties of 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one?
6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one has a molecular weight of 330.18 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one is sourced from PubChem (CID 106798888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).