azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride

C10H21ClN2O2 — CID 173161241

IUPACazane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride
SMILESC=CCNCCC(=CC)C(=O)OC.Cl.N
InChIInChI=1S/C10H17NO2.ClH.H3N/c1-4-7-11-8-6-9(5-2)10(12)13-3;;/h4-5,11H,1,6-8H2,2-3H3;1H;1H3
InChIKeyWNSGIVPGLCNQKM-UHFFFAOYSA-N
MW236.74 g/mol
LogP1.86
Rot. Bonds6

About azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride

azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride (PubChem CID 173161241) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride.

Molecular Properties

Compound Nameazane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride
PubChem CID173161241
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Nameazane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride
SMILESC=CCNCCC(=CC)C(=O)OC.Cl.N
InChIInChI=1S/C10H17NO2.ClH.H3N/c1-4-7-11-8-6-9(5-2)10(12)13-3;;/h4-5,11H,1,6-8H2,2-3H3;1H;1H3
InChIKeyWNSGIVPGLCNQKM-UHFFFAOYSA-N
XLogP1.86
TPSA73.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride?
The IUPAC name of azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride (CID 173161241) is azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride.
What is the SMILES notation for azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride?
The canonical SMILES for azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride is C=CCNCCC(=CC)C(=O)OC.Cl.N.
What is the InChIKey of azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride?
The InChIKey is WNSGIVPGLCNQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH.H3N/c1-4-7-11-8-6-9(5-2)10(12)13-3;;/h4-5,11H,1,6-8H2,2-3H3;1H;1H3.
What are the key properties of azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride?
azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride has a molecular weight of 236.74 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 2-[2-(prop-2-enylamino)ethyl]but-2-enoate;hydrochloride is sourced from PubChem (CID 173161241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).