ethyl-methylidene-(2-methylprop-2-enoyl)azanium

C7H12NO+ — CID 20705507

IUPACethyl-methylidene-(2-methylprop-2-enoyl)azanium
SMILESC=C(C)C(=O)[N+](=C)CC
InChIInChI=1S/C7H12NO/c1-5-8(4)7(9)6(2)3/h2,4-5H2,1,3H3/q+1
InChIKeyYVWBUKMTCPQYIE-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.82
Rot. Bonds2

About ethyl-methylidene-(2-methylprop-2-enoyl)azanium

ethyl-methylidene-(2-methylprop-2-enoyl)azanium (PubChem CID 20705507) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is ethyl-methylidene-(2-methylprop-2-enoyl)azanium.

Molecular Properties

Compound Nameethyl-methylidene-(2-methylprop-2-enoyl)azanium
PubChem CID20705507
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Nameethyl-methylidene-(2-methylprop-2-enoyl)azanium
SMILESC=C(C)C(=O)[N+](=C)CC
InChIInChI=1S/C7H12NO/c1-5-8(4)7(9)6(2)3/h2,4-5H2,1,3H3/q+1
InChIKeyYVWBUKMTCPQYIE-UHFFFAOYSA-N
XLogP0.82
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl-methylidene-prop-1-en-2-ylazanium
CID 123887458
ethyl 2-methylprop-2-enoate
CID 130475774
CID 173413432
CID 173413432
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
butan-2-one;2-methylprop-2-enoic acid
CID 18674562
1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
2-ethylperoxyethyl 2-methylprop-2-enoate
CID 174827257
ethanol;methanol;2-methylprop-2-enoic acid;titanium
CID 174721587

Frequently Asked Questions

What is the IUPAC name of ethyl-methylidene-(2-methylprop-2-enoyl)azanium?
The IUPAC name of ethyl-methylidene-(2-methylprop-2-enoyl)azanium (CID 20705507) is ethyl-methylidene-(2-methylprop-2-enoyl)azanium.
What is the SMILES notation for ethyl-methylidene-(2-methylprop-2-enoyl)azanium?
The canonical SMILES for ethyl-methylidene-(2-methylprop-2-enoyl)azanium is C=C(C)C(=O)[N+](=C)CC.
What is the InChIKey of ethyl-methylidene-(2-methylprop-2-enoyl)azanium?
The InChIKey is YVWBUKMTCPQYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO/c1-5-8(4)7(9)6(2)3/h2,4-5H2,1,3H3/q+1.
What are the key properties of ethyl-methylidene-(2-methylprop-2-enoyl)azanium?
ethyl-methylidene-(2-methylprop-2-enoyl)azanium has a molecular weight of 126.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methylidene-(2-methylprop-2-enoyl)azanium is sourced from PubChem (CID 20705507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).