(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid

C9H8BrNO3 — CID 42553141

IUPAC(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid
SMILESCOc1ncc(Br)cc1/C=C\C(=O)O
InChIInChI=1S/C9H8BrNO3/c1-14-9-6(2-3-8(12)13)4-7(10)5-11-9/h2-5H,1H3,(H,12,13)/b3-2-
InChIKeyAJOCJTKIVWCVMY-IHWYPQMZSA-N
MW258.07 g/mol
LogP1.95
Rot. Bonds3

About (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid

(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid (PubChem CID 42553141) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid
PubChem CID42553141
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid
SMILESCOc1ncc(Br)cc1/C=C\C(=O)O
InChIInChI=1S/C9H8BrNO3/c1-14-9-6(2-3-8(12)13)4-7(10)5-11-9/h2-5H,1H3,(H,12,13)/b3-2-
InChIKeyAJOCJTKIVWCVMY-IHWYPQMZSA-N
XLogP1.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoate
CID 138114377
3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid
CID 169461106
3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169461179
(E)-3-(3-fluoro-2-methoxy-4-pyridinyl)prop-2-enoic acid
CID 130506861
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
CID 688431
methyl 3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479055
methyl 3-(5-chloro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479054
5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane
CID 87890582
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid (CID 42553141) is (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid is COc1ncc(Br)cc1/C=C\C(=O)O.
What is the InChIKey of (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid?
The InChIKey is AJOCJTKIVWCVMY-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-9-6(2-3-8(12)13)4-7(10)5-11-9/h2-5H,1H3,(H,12,13)/b3-2-.
What are the key properties of (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid?
(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid has a molecular weight of 258.07 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 42553141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).