methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate

C10H10BrNO3 — CID 3786535

IUPACmethyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ncccc1Br
InChIInChI=1S/C10H10BrNO3/c1-6(10(14)15-2)9(13)8-7(11)4-3-5-12-8/h3-5,9,13H,1H2,2H3
InChIKeyAEXYGQVNXGEGCY-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.61
Rot. Bonds3

About methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate

methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate (PubChem CID 3786535) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate
PubChem CID3786535
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Namemethyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ncccc1Br
InChIInChI=1S/C10H10BrNO3/c1-6(10(14)15-2)9(13)8-7(11)4-3-5-12-8/h3-5,9,13H,1H2,2H3
InChIKeyAEXYGQVNXGEGCY-UHFFFAOYSA-N
XLogP1.61
TPSA59.42 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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 155255146
methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
CID 102442417
methyl 2-[(S)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 28595486
methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate
CID 170622806
2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid
CID 175180352
methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate
CID 132563470
1-(3-bromo-2-pyridinyl)-3-methylbut-2-en-1-ol
CID 107526497
(1R)-1-(3-bromo-2-pyridinyl)-2-(ethylamino)ethanol
CID 99981108
1-(3-bromo-2-pyridinyl)-2-(ethylamino)ethanol
CID 102567815
CID 154662033
CID 154662033
3-bromo-2-(difluoromethyl)pyridine
CID 54758836
methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate
CID 43186323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate (CID 3786535) is methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ncccc1Br.
What is the InChIKey of methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is AEXYGQVNXGEGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-6(10(14)15-2)9(13)8-7(11)4-3-5-12-8/h3-5,9,13H,1H2,2H3.
What are the key properties of methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 272.10 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 3786535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).