methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate

C10H10BrNO3 — CID 66560549

IUPACmethyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)/C(Cc1cccc(Br)c1)=N/O
InChIInChI=1S/C10H10BrNO3/c1-15-10(13)9(12-14)6-7-3-2-4-8(11)5-7/h2-5,14H,6H2,1H3/b12-9+
InChIKeyDNBXMVRDBVAMOV-FMIVXFBMSA-N
MW272.10 g/mol
LogP1.99
Rot. Bonds3

About methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate

methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate (PubChem CID 66560549) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate
PubChem CID66560549
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Namemethyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)/C(Cc1cccc(Br)c1)=N/O
InChIInChI=1S/C10H10BrNO3/c1-15-10(13)9(12-14)6-7-3-2-4-8(11)5-7/h2-5,14H,6H2,1H3/b12-9+
InChIKeyDNBXMVRDBVAMOV-FMIVXFBMSA-N
XLogP1.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
CID 71300222
1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one
CID 116747441
methyl 2-[[2-(3-bromophenyl)acetyl]amino]acetate
CID 55207927
2-(3-bromophenyl)acetate
CID 3608673
bromo 2-(3-bromophenyl)acetate
CID 174910278
2-(3-bromophenyl)acetamide
CID 11736027
iodo 2-(3-bromophenyl)acetate
CID 155449676
(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820705
2-(3-bromophenyl)-N-propylacetamide
CID 4084138
1-(3-bromophenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 55186208
2-(3-bromophenyl)-N-[2-(chloromethyl)-2-ethylbutyl]acetamide
CID 114164473
2-(3-bromophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 100699011

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate?
The IUPAC name of methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate (CID 66560549) is methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate.
What is the SMILES notation for methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate?
The canonical SMILES for methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate is COC(=O)/C(Cc1cccc(Br)c1)=N/O.
What is the InChIKey of methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate?
The InChIKey is DNBXMVRDBVAMOV-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-15-10(13)9(12-14)6-7-3-2-4-8(11)5-7/h2-5,14H,6H2,1H3/b12-9+.
What are the key properties of methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate?
methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate has a molecular weight of 272.10 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 66560549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).