2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid

C9H8ClNO3 — CID 175180352

IUPAC2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ncccc1Cl
InChIInChI=1S/C9H8ClNO3/c1-5(9(13)14)8(12)7-6(10)3-2-4-11-7/h2-4,8,12H,1H2,(H,13,14)
InChIKeyNJJFMSYENPYGDT-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.41
Rot. Bonds3

About 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid

2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid (PubChem CID 175180352) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid
PubChem CID175180352
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ncccc1Cl
InChIInChI=1S/C9H8ClNO3/c1-5(9(13)14)8(12)7-6(10)3-2-4-11-7/h2-4,8,12H,1H2,(H,13,14)
InChIKeyNJJFMSYENPYGDT-UHFFFAOYSA-N
XLogP1.41
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823452
2-(3-chloro-2-pyridinyl)-2-fluoroacetic acid
CID 175281524
2-[hydroxy-(2-methyl-3-pyridinyl)methyl]prop-2-enoic acid
CID 118072042
3-(3-chloro-2-pyridinyl)butan-2-one
CID 63196359
(1S)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethanol
CID 129453199
3-(2-chlorophenyl)-2-(3-chloro-2-pyridinyl)propanoic acid
CID 113428198
N-[1-(3-chloro-2-pyridinyl)ethyl]acetamide
CID 177366200
methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 3786535
methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 155255146
(1S)-1-(3-chloro-2-pyridinyl)ethanamine
CID 103663393
3-amino-1-(3-chloro-2-pyridinyl)propane-1,2-diol
CID 170827536
S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821404

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid (CID 175180352) is 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid is C=C(C(=O)O)C(O)c1ncccc1Cl.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid?
The InChIKey is NJJFMSYENPYGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-5(9(13)14)8(12)7-6(10)3-2-4-11-7/h2-4,8,12H,1H2,(H,13,14).
What are the key properties of 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid?
2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid has a molecular weight of 213.62 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoic acid is sourced from PubChem (CID 175180352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).