(E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid

C9H10N2O2 — CID 22593736

IUPAC(E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N
InChIInChI=1S/C9H10N2O2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h2-5H,1H3,(H2,10,11)(H,12,13)/b3-2+
InChIKeySGSUUMYVPQMZMR-NSCUHMNNSA-N
MW178.19 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid

(E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 22593736) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid
PubChem CID22593736
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N
InChIInChI=1S/C9H10N2O2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h2-5H,1H3,(H2,10,11)(H,12,13)/b3-2+
InChIKeySGSUUMYVPQMZMR-NSCUHMNNSA-N
XLogP1.07
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.07
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

trans-3-(3-Pyridyl)acrylic acid
CID 776396
3,5-Dimethylpyridin-2-amine
CID 3016310
6-Amino-5-methylpyridine-3-carboxylic acid
CID 45084752
3-(3-Pyridinyl)-2-propenoic acid
CID 101984
2-Oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 17750172
(E)-3-(5-Chloro-2-guanidino-pyridin-3-yl)-acrylic acid
CID 44298377
3-(Pyridin-2-ylcarbamoyl)-acrylic acid
CID 1551264
2-Pyridin-2-ylguanidine;2,2,2-trifluoroacetic acid
CID 126535112
2-(5-Methyl-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
CID 162665423
3-(5-Fluoropyridin-3-yl)prop-2-enoic acid
CID 5709904
(2E)-3-(6-aminopyridin-3-yl)prop-2-enoic acid
CID 10487224
(2E)-3-(5-methylpyridin-3-yl)prop-2-enoic acid
CID 19995965

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid (CID 22593736) is (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1N.
What is the InChIKey of (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is SGSUUMYVPQMZMR-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h2-5H,1H3,(H2,10,11)(H,12,13)/b3-2+.
What are the key properties of (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid?
(E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 178.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 22593736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).