methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate

C11H13BrN2O5 — CID 103589399

IUPACmethyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
SMILESCOC(=O)C(N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O5/c1-18-11(15)10(13)2-3-19-9-5-7(12)4-8(6-9)14(16)17/h4-6,10H,2-3,13H2,1H3
InChIKeyPTSYFTZCMHMWLH-UHFFFAOYSA-N
MW333.14 g/mol
LogP1.63
Rot. Bonds6

About methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate

methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate (PubChem CID 103589399) has the molecular formula C11H13BrN2O5 and a molecular weight of 333.14 g/mol. Its IUPAC name is methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
PubChem CID103589399
Molecular FormulaC11H13BrN2O5
Molecular Weight333.14 g/mol
Exact Mass332.00
IUPAC Namemethyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
SMILESCOC(=O)C(N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O5/c1-18-11(15)10(13)2-3-19-9-5-7(12)4-8(6-9)14(16)17/h4-6,10H,2-3,13H2,1H3
InChIKeyPTSYFTZCMHMWLH-UHFFFAOYSA-N
XLogP1.63
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
CID 103589328
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 103589397
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
methyl 2-amino-4-(3,5-dimethylphenoxy)butanoate
CID 63041209
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539
4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 103589356
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate?
The IUPAC name of methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate (CID 103589399) is methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate.
What is the SMILES notation for methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate?
The canonical SMILES for methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate is COC(=O)C(N)CCOc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate?
The InChIKey is PTSYFTZCMHMWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5/c1-18-11(15)10(13)2-3-19-9-5-7(12)4-8(6-9)14(16)17/h4-6,10H,2-3,13H2,1H3.
What are the key properties of methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate?
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate has a molecular weight of 333.14 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate is sourced from PubChem (CID 103589399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).