methyl 2-(aminomethyl)penta-2,4-dienoate

C7H11NO2 — CID 72729554

IUPACmethyl 2-(aminomethyl)penta-2,4-dienoate
SMILESC=CC=C(CN)C(=O)OC
InChIInChI=1S/C7H11NO2/c1-3-4-6(5-8)7(9)10-2/h3-4H,1,5,8H2,2H3
InChIKeyXZAZPKCHTKJAGD-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.23
Rot. Bonds3

About methyl 2-(aminomethyl)penta-2,4-dienoate

methyl 2-(aminomethyl)penta-2,4-dienoate (PubChem CID 72729554) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl 2-(aminomethyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)penta-2,4-dienoate
PubChem CID72729554
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl 2-(aminomethyl)penta-2,4-dienoate
SMILESC=CC=C(CN)C(=O)OC
InChIInChI=1S/C7H11NO2/c1-3-4-6(5-8)7(9)10-2/h3-4H,1,5,8H2,2H3
InChIKeyXZAZPKCHTKJAGD-UHFFFAOYSA-N
XLogP0.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methylene beta-alanine methyl ester
CID 135921
methyl (2E)-4-amino-2-methylbut-2-enoate hydrochloride
CID 137951601
methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate
CID 23649484
Methyl 4-amino-2-methylbut-2-enoate
CID 55288906
Methyl 4-amino-3-methylbut-2-enoate
CID 87219487
Ethyl aminomethyl-crotonate
CID 129804263
methyl (2E,4E)-6-amino-2-methylhexa-2,4-dienoate;hydrochloride
CID 176431828
Methyl 1,2-dihydropyridine-3-carboxylate
CID 5260515
Methyl 2-(aminomethyl)but-2-enoate
CID 57236815
[(2Z)-1-amino-2-ethoxycarbonylpenta-2,4-dienylidene]tungsten
CID 57666152
CID 76224300
CID 76224300
methyl (2E,4E)-4-(aminomethyl)-2-methylhexa-2,4-dienoate
CID 88259174

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)penta-2,4-dienoate?
The IUPAC name of methyl 2-(aminomethyl)penta-2,4-dienoate (CID 72729554) is methyl 2-(aminomethyl)penta-2,4-dienoate.
What is the SMILES notation for methyl 2-(aminomethyl)penta-2,4-dienoate?
The canonical SMILES for methyl 2-(aminomethyl)penta-2,4-dienoate is C=CC=C(CN)C(=O)OC.
What is the InChIKey of methyl 2-(aminomethyl)penta-2,4-dienoate?
The InChIKey is XZAZPKCHTKJAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-4-6(5-8)7(9)10-2/h3-4H,1,5,8H2,2H3.
What are the key properties of methyl 2-(aminomethyl)penta-2,4-dienoate?
methyl 2-(aminomethyl)penta-2,4-dienoate has a molecular weight of 141.17 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)penta-2,4-dienoate is sourced from PubChem (CID 72729554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).