methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate

C11H10BrNO5 — CID 114242357

IUPACmethyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate
SMILESC=CC(Oc1ccc(Br)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H10BrNO5/c1-3-9(11(14)17-2)18-10-5-4-7(12)6-8(10)13(15)16/h3-6,9H,1H2,2H3
InChIKeyABMQDASDHTXYGH-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate

methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate (PubChem CID 114242357) has the molecular formula C11H10BrNO5 and a molecular weight of 316.11 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate
PubChem CID114242357
Molecular FormulaC11H10BrNO5
Molecular Weight316.11 g/mol
Exact Mass314.97
IUPAC Namemethyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate
SMILESC=CC(Oc1ccc(Br)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H10BrNO5/c1-3-9(11(14)17-2)18-10-5-4-7(12)6-8(10)13(15)16/h3-6,9H,1H2,2H3
InChIKeyABMQDASDHTXYGH-UHFFFAOYSA-N
XLogP2.46
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

methyl 2-(4-bromophenoxy)but-3-enoate
CID 132597597
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
2-amino-4-(4-bromo-2-nitrophenoxy)-2-methylpentanamide
CID 65430197
(4-bromo-2-nitrophenyl) ethaneperoxoate
CID 87725155
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
4-(4-bromo-2-nitrophenoxy)butanehydrazide
CID 65430385
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
3-(4-bromo-2-nitrophenoxy)-4,4,4-trifluorobutanoic acid
CID 65429643
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
CID 65430147

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate?
The IUPAC name of methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate (CID 114242357) is methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate.
What is the SMILES notation for methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate?
The canonical SMILES for methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate is C=CC(Oc1ccc(Br)cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate?
The InChIKey is ABMQDASDHTXYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO5/c1-3-9(11(14)17-2)18-10-5-4-7(12)6-8(10)13(15)16/h3-6,9H,1H2,2H3.
What are the key properties of methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate?
methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate has a molecular weight of 316.11 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate is sourced from PubChem (CID 114242357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).