azane;2-methylidenebutanedioic acid;methyl prop-2-enoate

C9H15NO6 — CID 88746751

IUPACazane;2-methylidenebutanedioic acid;methyl prop-2-enoate
SMILESC=C(CC(=O)O)C(=O)O.C=CC(=O)OC.N
InChIInChI=1S/C5H6O4.C4H6O2.H3N/c1-3(5(8)9)2-4(6)7;1-3-4(5)6-2;/h1-2H2,(H,6,7)(H,8,9);3H,1H2,2H3;1H3
InChIKeyMWFPXXMAOHKZSD-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.61
Rot. Bonds4

About azane;2-methylidenebutanedioic acid;methyl prop-2-enoate

azane;2-methylidenebutanedioic acid;methyl prop-2-enoate (PubChem CID 88746751) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is azane;2-methylidenebutanedioic acid;methyl prop-2-enoate.

Molecular Properties

Compound Nameazane;2-methylidenebutanedioic acid;methyl prop-2-enoate
PubChem CID88746751
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Nameazane;2-methylidenebutanedioic acid;methyl prop-2-enoate
SMILESC=C(CC(=O)O)C(=O)O.C=CC(=O)OC.N
InChIInChI=1S/C5H6O4.C4H6O2.H3N/c1-3(5(8)9)2-4(6)7;1-3-4(5)6-2;/h1-2H2,(H,6,7)(H,8,9);3H,1H2,2H3;1H3
InChIKeyMWFPXXMAOHKZSD-UHFFFAOYSA-N
XLogP0.61
TPSA135.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
(Z)-4-methoxy-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 174862788
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate
CID 173217851
ethane-1,2-diol;methyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175208053
bis(methyl prop-2-enoate);propane
CID 160610529
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738

Frequently Asked Questions

What is the IUPAC name of azane;2-methylidenebutanedioic acid;methyl prop-2-enoate?
The IUPAC name of azane;2-methylidenebutanedioic acid;methyl prop-2-enoate (CID 88746751) is azane;2-methylidenebutanedioic acid;methyl prop-2-enoate.
What is the SMILES notation for azane;2-methylidenebutanedioic acid;methyl prop-2-enoate?
The canonical SMILES for azane;2-methylidenebutanedioic acid;methyl prop-2-enoate is C=C(CC(=O)O)C(=O)O.C=CC(=O)OC.N.
What is the InChIKey of azane;2-methylidenebutanedioic acid;methyl prop-2-enoate?
The InChIKey is MWFPXXMAOHKZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C4H6O2.H3N/c1-3(5(8)9)2-4(6)7;1-3-4(5)6-2;/h1-2H2,(H,6,7)(H,8,9);3H,1H2,2H3;1H3.
What are the key properties of azane;2-methylidenebutanedioic acid;methyl prop-2-enoate?
azane;2-methylidenebutanedioic acid;methyl prop-2-enoate has a molecular weight of 233.22 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methylidenebutanedioic acid;methyl prop-2-enoate is sourced from PubChem (CID 88746751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).