methyl 3-(3-bromo-5-nitrophenoxy)propanoate

C10H10BrNO5 — CID 103588445

IUPACmethyl 3-(3-bromo-5-nitrophenoxy)propanoate
SMILESCOC(=O)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrNO5/c1-16-10(13)2-3-17-9-5-7(11)4-8(6-9)12(14)15/h4-6H,2-3H2,1H3
InChIKeyJQRQGJOZHZDDSE-UHFFFAOYSA-N
MW304.10 g/mol
LogP2.30
Rot. Bonds5

About methyl 3-(3-bromo-5-nitrophenoxy)propanoate

methyl 3-(3-bromo-5-nitrophenoxy)propanoate (PubChem CID 103588445) has the molecular formula C10H10BrNO5 and a molecular weight of 304.10 g/mol. Its IUPAC name is methyl 3-(3-bromo-5-nitrophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-5-nitrophenoxy)propanoate
PubChem CID103588445
Molecular FormulaC10H10BrNO5
Molecular Weight304.10 g/mol
Exact Mass302.97
IUPAC Namemethyl 3-(3-bromo-5-nitrophenoxy)propanoate
SMILESCOC(=O)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrNO5/c1-16-10(13)2-3-17-9-5-7(11)4-8(6-9)12(14)15/h4-6H,2-3H2,1H3
InChIKeyJQRQGJOZHZDDSE-UHFFFAOYSA-N
XLogP2.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 52.30
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'}

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Related Compounds

methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
CID 103588952
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539
methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
CID 135346558
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
CID 103589328

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-5-nitrophenoxy)propanoate?
The IUPAC name of methyl 3-(3-bromo-5-nitrophenoxy)propanoate (CID 103588445) is methyl 3-(3-bromo-5-nitrophenoxy)propanoate.
What is the SMILES notation for methyl 3-(3-bromo-5-nitrophenoxy)propanoate?
The canonical SMILES for methyl 3-(3-bromo-5-nitrophenoxy)propanoate is COC(=O)CCOc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-bromo-5-nitrophenoxy)propanoate?
The InChIKey is JQRQGJOZHZDDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5/c1-16-10(13)2-3-17-9-5-7(11)4-8(6-9)12(14)15/h4-6H,2-3H2,1H3.
What are the key properties of methyl 3-(3-bromo-5-nitrophenoxy)propanoate?
methyl 3-(3-bromo-5-nitrophenoxy)propanoate has a molecular weight of 304.10 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-5-nitrophenoxy)propanoate is sourced from PubChem (CID 103588445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).