(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid

C11H13ClN2O3 — CID 59242484

IUPAC(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid
SMILESCOCCNc1ncc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-17-5-4-13-11-9(12)6-8(7-14-11)2-3-10(15)16/h2-3,6-7H,4-5H2,1H3,(H,13,14)(H,15,16)/b3-2+
InChIKeyRQSRHCRNSKRYCL-NSCUHMNNSA-N
MW256.69 g/mol
LogP1.89
Rot. Bonds6

About (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid (PubChem CID 59242484) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid
PubChem CID59242484
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid
SMILESCOCCNc1ncc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-17-5-4-13-11-9(12)6-8(7-14-11)2-3-10(15)16/h2-3,6-7H,4-5H2,1H3,(H,13,14)(H,15,16)/b3-2+
InChIKeyRQSRHCRNSKRYCL-NSCUHMNNSA-N
XLogP1.89
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
CID 68964926
3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460837
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
CID 68964760
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
5-chloro-N-(3-chlorophenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
CID 25176253
4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide
CID 74380686
5-chloro-6-(2-phenoxyethylamino)pyridine-3-carbaldehyde
CID 59242463
3-[5-chloro-6-[[(2R)-1-[(4-chlorophenyl)methyl-methylamino]propan-2-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 91582137
3-[3-[6-(2-methoxyethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]prop-2-enoic acid
CID 66889633
5-chloro-6-(3-hydroxypropylamino)-N-(2-methoxyethyl)pyridine-3-sulfonamide
CID 136574876
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid (CID 59242484) is (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid is COCCNc1ncc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RQSRHCRNSKRYCL-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-17-5-4-13-11-9(12)6-8(7-14-11)2-3-10(15)16/h2-3,6-7H,4-5H2,1H3,(H,13,14)(H,15,16)/b3-2+.
What are the key properties of (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 256.69 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 59242484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).