(6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate

C9H8BrNO3 — CID 174669452

IUPAC(6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Br)nc1OC
InChIInChI=1S/C9H8BrNO3/c1-3-8(12)14-6-4-5-7(10)11-9(6)13-2/h3-5H,1H2,2H3
InChIKeyJWRYCTQOJCJDKS-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.94
Rot. Bonds3

About (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate

(6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate (PubChem CID 174669452) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate.

Molecular Properties

Compound Name(6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate
PubChem CID174669452
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name(6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Br)nc1OC
InChIInChI=1S/C9H8BrNO3/c1-3-8(12)14-6-4-5-7(10)11-9(6)13-2/h3-5H,1H2,2H3
InChIKeyJWRYCTQOJCJDKS-UHFFFAOYSA-N
XLogP1.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethoxy-3-pyridinyl) prop-2-enoate
CID 174450534
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
CID 175096593
6-bromo-2-methoxy-3-(trifluoromethoxy)pyridine
CID 130089390
methyl 2-(6-bromo-2-methoxy-3-pyridinyl)acetate
CID 133098116
[4-bromo-3,5-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 141004975
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
methyl 2-(6-bromo-3-methoxy-2-pyridinyl)acetate
CID 133098126

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate?
The IUPAC name of (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate (CID 174669452) is (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate.
What is the SMILES notation for (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate?
The canonical SMILES for (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate is C=CC(=O)Oc1ccc(Br)nc1OC.
What is the InChIKey of (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate?
The InChIKey is JWRYCTQOJCJDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-3-8(12)14-6-4-5-7(10)11-9(6)13-2/h3-5H,1H2,2H3.
What are the key properties of (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate?
(6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate has a molecular weight of 258.07 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-methoxy-3-pyridinyl) prop-2-enoate is sourced from PubChem (CID 174669452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).