(1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride

C9H16ClNO2 — CID 135077915

IUPAC(1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride
SMILESC=CC[NH2+]C(CC=C)C(=O)OC.[Cl-]
InChIInChI=1S/C9H15NO2.ClH/c1-4-6-8(9(11)12-3)10-7-5-2;/h4-5,8,10H,1-2,6-7H2,3H3;1H
InChIKeyWMUQSPHAHYFZDN-UHFFFAOYSA-N
MW205.69 g/mol
LogP-3.14
Rot. Bonds6

About (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride

(1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride (PubChem CID 135077915) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride.

Molecular Properties

Compound Name(1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride
PubChem CID135077915
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Name(1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride
SMILESC=CC[NH2+]C(CC=C)C(=O)OC.[Cl-]
InChIInChI=1S/C9H15NO2.ClH/c1-4-6-8(9(11)12-3)10-7-5-2;/h4-5,8,10H,1-2,6-7H2,3H3;1H
InChIKeyWMUQSPHAHYFZDN-UHFFFAOYSA-N
XLogP-3.14
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 5-3.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate
CID 154721359
Methyl 1,2,3,6-tetrahydropyridine-2-carboxylate hydrochloride
CID 145874787
methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate
CID 154721242
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate
CID 154721360
tert-butyl 2-[[(3R)-pent-1-en-3-yl]amino]acetate
CID 164673305
Methyl N-methoxycarbonyl-2-amino-4-pentenoate
CID 11074136
(r)-Methyl 1,2,3,6-tetrahydropyridine-2-carboxylate
CID 92469158
Methyl 1,2,3,6-tetrahydropyridine-2-carboxylate
CID 45089941
methyl (2S)-2-[[(2R)-2-fluoropropyl]amino]but-3-enoate
CID 134566297
methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate
CID 10313308
Methyl-2-acetylamino-4-pentenoate
CID 15289013
methyl (2S)-2-[[(E,3R)-hept-4-en-3-yl]amino]propanoate
CID 161677984

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride?
The IUPAC name of (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride (CID 135077915) is (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride.
What is the SMILES notation for (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride?
The canonical SMILES for (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride is C=CC[NH2+]C(CC=C)C(=O)OC.[Cl-].
What is the InChIKey of (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride?
The InChIKey is WMUQSPHAHYFZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-4-6-8(9(11)12-3)10-7-5-2;/h4-5,8,10H,1-2,6-7H2,3H3;1H.
What are the key properties of (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride?
(1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride has a molecular weight of 205.69 g/mol, XLogP of -3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopent-4-en-2-yl)-prop-2-enylazanium chloride is sourced from PubChem (CID 135077915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).