methyl 6-amino-2-methylidene-6-oxohex-4-enoate

C8H11NO3 — CID 87184506

IUPACmethyl 6-amino-2-methylidene-6-oxohex-4-enoate
SMILESC=C(CC=CC(N)=O)C(=O)OC
InChIInChI=1S/C8H11NO3/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5H,1,4H2,2H3,(H2,9,10)
InChIKeyHWMGACWUTHUINL-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.15
Rot. Bonds4

About methyl 6-amino-2-methylidene-6-oxohex-4-enoate

methyl 6-amino-2-methylidene-6-oxohex-4-enoate (PubChem CID 87184506) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 6-amino-2-methylidene-6-oxohex-4-enoate.

Molecular Properties

Compound Namemethyl 6-amino-2-methylidene-6-oxohex-4-enoate
PubChem CID87184506
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 6-amino-2-methylidene-6-oxohex-4-enoate
SMILESC=C(CC=CC(N)=O)C(=O)OC
InChIInChI=1S/C8H11NO3/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5H,1,4H2,2H3,(H2,9,10)
InChIKeyHWMGACWUTHUINL-UHFFFAOYSA-N
XLogP0.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium
CID 54392651
methyl 5-cyano-2-methylidenepent-4-enoate
CID 54328046
5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 122471335
5-oxohex-2-enamide
CID 53395079
methyl 5-(4-hydroxyphenyl)-2-methylidenepent-4-enoate
CID 139700678
hydron;methyl 2-methylidenebutanoate
CID 174760127
5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid
CID 67395118
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
2-methoxycarbonylprop-2-enyl(trimethyl)azanium chloride
CID 174784224
5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
CID 54392979

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-methylidene-6-oxohex-4-enoate?
The IUPAC name of methyl 6-amino-2-methylidene-6-oxohex-4-enoate (CID 87184506) is methyl 6-amino-2-methylidene-6-oxohex-4-enoate.
What is the SMILES notation for methyl 6-amino-2-methylidene-6-oxohex-4-enoate?
The canonical SMILES for methyl 6-amino-2-methylidene-6-oxohex-4-enoate is C=C(CC=CC(N)=O)C(=O)OC.
What is the InChIKey of methyl 6-amino-2-methylidene-6-oxohex-4-enoate?
The InChIKey is HWMGACWUTHUINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5H,1,4H2,2H3,(H2,9,10).
What are the key properties of methyl 6-amino-2-methylidene-6-oxohex-4-enoate?
methyl 6-amino-2-methylidene-6-oxohex-4-enoate has a molecular weight of 169.18 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-methylidene-6-oxohex-4-enoate is sourced from PubChem (CID 87184506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).