methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate

C10H12BrNO2 — CID 13382561

IUPACmethyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C(Br)=CC=CN1C(=O)OC
InChIInChI=1S/C10H12BrNO2/c1-3-5-9-8(11)6-4-7-12(9)10(13)14-2/h3-4,6-7,9H,1,5H2,2H3
InChIKeyLQGIHIKEHJDKCQ-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.81
Rot. Bonds2

About methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate

methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate (PubChem CID 13382561) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate
PubChem CID13382561
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C(Br)=CC=CN1C(=O)OC
InChIInChI=1S/C10H12BrNO2/c1-3-5-9-8(11)6-4-7-12(9)10(13)14-2/h3-4,6-7,9H,1,5H2,2H3
InChIKeyLQGIHIKEHJDKCQ-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1(2h)-Pyridinecarboxylic acid,2-(2-propenyl)-,methyl ester
CID 13382552
methyl 3-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382558
methyl 2-methyl-2H-pyridine-1-carboxylate
CID 12853358
methyl 2-ethylpyridine-1(2H)-carboxylate
CID 12853359
(r,s)-2-Vinyl-2h-pyridine-1-carboxylic acid methyl ester
CID 12853365
methyl 5-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382559
Ethyl-1-methoxycarbonyl-4-pyridinium iodide
CID 129655271
ethyl 3-bromo-2-cyano-2H-pyridine-1-carboxylate
CID 353122
ethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 354976
methyl 6-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382556
ethyl 2-ethyl-2H-pyridine-1-carboxylate
CID 12955681
1,2-diethyl-2H-pyridin-1-ium-1-carboxylate
CID 67948044

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate (CID 13382561) is methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate is C=CCC1C(Br)=CC=CN1C(=O)OC.
What is the InChIKey of methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The InChIKey is LQGIHIKEHJDKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-3-5-9-8(11)6-4-7-12(9)10(13)14-2/h3-4,6-7,9H,1,5H2,2H3.
What are the key properties of methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate?
methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate has a molecular weight of 258.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 13382561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).