2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid

C9H9ClN2O2 — CID 164647717

IUPAC2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cncc(Cl)c1)C(=O)O
InChIInChI=1S/C9H9ClN2O2/c1-6(9(13)14)3-12-8-2-7(10)4-11-5-8/h2,4-5,12H,1,3H2,(H,13,14)
InChIKeyNXRZNUCEMXOBHF-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.79
Rot. Bonds4

About 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid

2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid (PubChem CID 164647717) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid
PubChem CID164647717
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cncc(Cl)c1)C(=O)O
InChIInChI=1S/C9H9ClN2O2/c1-6(9(13)14)3-12-8-2-7(10)4-11-5-8/h2,4-5,12H,1,3H2,(H,13,14)
InChIKeyNXRZNUCEMXOBHF-UHFFFAOYSA-N
XLogP1.79
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.79
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

2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid
CID 103261363
N-benzyl-5-chloropyridin-3-amine
CID 146273772
2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid
CID 107575583
2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid
CID 103255955
2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid
CID 107584238
2-[(5-bromo-3-pyridinyl)amino]acetic acid;hydrochloride
CID 131877177
N'-(5-chloro-3-pyridinyl)-N-[2-[3-[(5-chloro-3-pyridinyl)amino]propylamino]ethyl]propane-1,3-diamine
CID 86069036
2-[(4-cyanoanilino)methyl]prop-2-enoic acid
CID 103235627
5-chloro-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine
CID 164647695
N-ethyl-2-[[5-(propylamino)-3-pyridinyl]amino]acetamide
CID 113423725
N-(5-chloro-3-pyridinyl)-1,3-thiazolidine-2-carboxamide
CID 123567068
5-(benzylamino)-N-(3,5-dichlorophenyl)pyridine-3-carboxamide
CID 109231930

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid (CID 164647717) is 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid is C=C(CNc1cncc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid?
The InChIKey is NXRZNUCEMXOBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-6(9(13)14)3-12-8-2-7(10)4-11-5-8/h2,4-5,12H,1,3H2,(H,13,14).
What are the key properties of 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid?
2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid has a molecular weight of 212.64 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 164647717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).