2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate

C11H14BrNO2 — CID 88798939

IUPAC2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate
SMILESC=CC1=CC=C(C)N(CCOC(=O)Br)C1
InChIInChI=1S/C11H14BrNO2/c1-3-10-5-4-9(2)13(8-10)6-7-15-11(12)14/h3-5H,1,6-8H2,2H3
InChIKeyNMVZBMJSTZVHRK-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.85
Rot. Bonds4

About 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate

2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate (PubChem CID 88798939) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate.

Molecular Properties

Compound Name2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate
PubChem CID88798939
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate
SMILESC=CC1=CC=C(C)N(CCOC(=O)Br)C1
InChIInChI=1S/C11H14BrNO2/c1-3-10-5-4-9(2)13(8-10)6-7-15-11(12)14/h3-5H,1,6-8H2,2H3
InChIKeyNMVZBMJSTZVHRK-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-N-(2-methoxyethyl)-N,3-dimethylhexa-1,3,5-trien-2-amine
CID 143942296
ethane;(3Z)-N-(2-methoxyethyl)-N,3-dimethylhexa-1,3,5-trien-2-amine
CID 143966341

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate?
The IUPAC name of 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate (CID 88798939) is 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate.
What is the SMILES notation for 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate?
The canonical SMILES for 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate is C=CC1=CC=C(C)N(CCOC(=O)Br)C1.
What is the InChIKey of 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate?
The InChIKey is NMVZBMJSTZVHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-3-10-5-4-9(2)13(8-10)6-7-15-11(12)14/h3-5H,1,6-8H2,2H3.
What are the key properties of 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate?
2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate has a molecular weight of 272.14 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenyl-6-methyl-2H-pyridin-1-yl)ethyl carbonobromidate is sourced from PubChem (CID 88798939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).