methyl 3-(6-amino-2-pyridinyl)prop-2-enoate

C9H10N2O2 — CID 54189349

IUPACmethyl 3-(6-amino-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(N)n1
InChIInChI=1S/C9H10N2O2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7/h2-6H,1H3,(H2,10,11)
InChIKeyPHJZLWSWPMRZGR-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.85
Rot. Bonds2

About methyl 3-(6-amino-2-pyridinyl)prop-2-enoate

methyl 3-(6-amino-2-pyridinyl)prop-2-enoate (PubChem CID 54189349) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl 3-(6-amino-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(6-amino-2-pyridinyl)prop-2-enoate
PubChem CID54189349
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Namemethyl 3-(6-amino-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(N)n1
InChIInChI=1S/C9H10N2O2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7/h2-6H,1H3,(H2,10,11)
InChIKeyPHJZLWSWPMRZGR-UHFFFAOYSA-N
XLogP0.85
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-amino-2-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 3-(6-amino-2-pyridinyl)prop-2-enoate (CID 54189349) is methyl 3-(6-amino-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(6-amino-2-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 3-(6-amino-2-pyridinyl)prop-2-enoate is COC(=O)C=Cc1cccc(N)n1.
What is the InChIKey of methyl 3-(6-amino-2-pyridinyl)prop-2-enoate?
The InChIKey is PHJZLWSWPMRZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-13-9(12)6-5-7-3-2-4-8(10)11-7/h2-6H,1H3,(H2,10,11).
What are the key properties of methyl 3-(6-amino-2-pyridinyl)prop-2-enoate?
methyl 3-(6-amino-2-pyridinyl)prop-2-enoate has a molecular weight of 178.19 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-amino-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 54189349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).