methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate

C7H12N2O2 — CID 177367511

IUPACmethyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate
SMILESC=NN(C)/C(=C\C)C(=O)OC
InChIInChI=1S/C7H12N2O2/c1-5-6(7(10)11-4)9(3)8-2/h5H,2H2,1,3-4H3/b6-5-
InChIKeyPTJOGWBSLNNJBZ-WAYWQWQTSA-N
MW156.18 g/mol
LogP0.61
Rot. Bonds3

About methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate

methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate (PubChem CID 177367511) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate
PubChem CID177367511
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Namemethyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate
SMILESC=NN(C)/C(=C\C)C(=O)OC
InChIInChI=1S/C7H12N2O2/c1-5-6(7(10)11-4)9(3)8-2/h5H,2H2,1,3-4H3/b6-5-
InChIKeyPTJOGWBSLNNJBZ-WAYWQWQTSA-N
XLogP0.61
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 175637730
methyl (Z)-2-(methylideneamino)oxybut-2-enoate
CID 142544311
1,1,3-trimethyl-3-(methylideneamino)urea
CID 91400900
methyl 3-methoxy-2-methylidenebut-3-enoate
CID 123350799
acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate
CID 142544310
dimethyl oxalate
CID 11120
methyl 2-methylprop-2-enoate;prop-1-ene;N,N,2-trimethylprop-2-enamide
CID 158640879
dimethyl oxalate;hydrochloride
CID 172754902
methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide
CID 91392043
methyl 2-(methylideneamino)-2-methyliminoacetate
CID 144794010
[(3-methoxy-3-oxoprop-1-en-2-yl)-methylamino]azanide
CID 163729429
CID 87704486
CID 87704486

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate?
The IUPAC name of methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate (CID 177367511) is methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate is C=NN(C)/C(=C\C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate?
The InChIKey is PTJOGWBSLNNJBZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-5-6(7(10)11-4)9(3)8-2/h5H,2H2,1,3-4H3/b6-5-.
What are the key properties of methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate?
methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate is sourced from PubChem (CID 177367511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).