(E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate

C9H9N2O3- — CID 22138225

IUPAC(E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate
SMILESNc1ncc(/C=C/C(=O)[O-])cc1CO
InChIInChI=1S/C9H10N2O3/c10-9-7(5-12)3-6(4-11-9)1-2-8(13)14/h1-4,12H,5H2,(H2,10,11)(H,13,14)/p-1/b2-1+
InChIKeyFKYOJCCQBUMPAM-OWOJBTEDSA-M
MW193.18 g/mol
LogP-1.08
Rot. Bonds3

About (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate

(E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 22138225) has the molecular formula C9H9N2O3- and a molecular weight of 193.18 g/mol. Its IUPAC name is (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate
PubChem CID22138225
Molecular FormulaC9H9N2O3-
Molecular Weight193.18 g/mol
Exact Mass193.06
IUPAC Name(E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate
SMILESNc1ncc(/C=C/C(=O)[O-])cc1CO
InChIInChI=1S/C9H10N2O3/c10-9-7(5-12)3-6(4-11-9)1-2-8(13)14/h1-4,12H,5H2,(H2,10,11)(H,13,14)/p-1/b2-1+
InChIKeyFKYOJCCQBUMPAM-OWOJBTEDSA-M
XLogP-1.08
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]but-3-enamide
CID 170797876
(E)-3-quinolin-3-ylprop-2-enoate
CID 6986523
tert-butyl N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490429
(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
CID 66967159
(2-amino-5-bromo-3-pyridinyl)methanol
CID 10891366
(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide
CID 143516499
3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169460285
tert-butyl 3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate
CID 66967056
tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate
CID 66967055
3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid
CID 90795967
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
(E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 66966503

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate (CID 22138225) is (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate is Nc1ncc(/C=C/C(=O)[O-])cc1CO.
What is the InChIKey of (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is FKYOJCCQBUMPAM-OWOJBTEDSA-M. The full InChI is InChI=1S/C9H10N2O3/c10-9-7(5-12)3-6(4-11-9)1-2-8(13)14/h1-4,12H,5H2,(H2,10,11)(H,13,14)/p-1/b2-1+.
What are the key properties of (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate?
(E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 193.18 g/mol, XLogP of -1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-5-(hydroxymethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 22138225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).