3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid

C10H8ClNO4 — CID 169460837

IUPAC3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)cnc1Cl
InChIInChI=1S/C10H8ClNO4/c1-16-10(15)7-4-6(2-3-8(13)14)5-12-9(7)11/h2-5H,1H3,(H,13,14)
InChIKeyPUYNVAZPYNHZNX-UHFFFAOYSA-N
MW241.63 g/mol
LogP1.62
Rot. Bonds3

About 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid

3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 169460837) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
PubChem CID169460837
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)cnc1Cl
InChIInChI=1S/C10H8ClNO4/c1-16-10(15)7-4-6(2-3-8(13)14)5-12-9(7)11/h2-5H,1H3,(H,13,14)
InChIKeyPUYNVAZPYNHZNX-UHFFFAOYSA-N
XLogP1.62
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.62
H-Bond Donors ≤ 51
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

3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate
CID 159563322
6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid
CID 165449291
3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169461014
3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
CID 169461051
(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid
CID 59242484
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
CID 18424533
3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
CID 169460728
methyl 2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylate
CID 169470192
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid (CID 169460837) is 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid is COC(=O)c1cc(C=CC(=O)O)cnc1Cl.
What is the InChIKey of 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is PUYNVAZPYNHZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c1-16-10(15)7-4-6(2-3-8(13)14)5-12-9(7)11/h2-5H,1H3,(H,13,14).
What are the key properties of 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid?
3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 241.63 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 169460837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).