methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate

C7H13NO3 — CID 162090264

IUPACmethane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
SMILESC.CNC(=O)/C=C\C(=O)OC
InChIInChI=1S/C6H9NO3.CH4/c1-7-5(8)3-4-6(9)10-2;/h3-4H,1-2H3,(H,7,8);1H4/b4-3-;
InChIKeyZDMVWQRMKVVCHW-LNKPDPKZSA-N
MW159.18 g/mol
LogP0.10
Rot. Bonds2

About methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate

methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate (PubChem CID 162090264) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
PubChem CID162090264
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
SMILESC.CNC(=O)/C=C\C(=O)OC
InChIInChI=1S/C6H9NO3.CH4/c1-7-5(8)3-4-6(9)10-2;/h3-4H,1-2H3,(H,7,8);1H4/b4-3-;
InChIKeyZDMVWQRMKVVCHW-LNKPDPKZSA-N
XLogP0.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.10
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

N,N'-dimethylbut-2-enediamide
CID 54344026
CID 160615105
CID 160615105
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
(2Z,4Z)-N,N'-dimethylhexa-2,4-dienediamide
CID 102438921
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
4-(methylamino)-4-oxobut-2-enoate
CID 6992861
4-(methylamino)-4-oxobut-2-enoyl chloride
CID 91428826
methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate
CID 21334858
2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid
CID 140741785
methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 44603263
dimethyl octa-2,4,6-trienedioate
CID 5250542

Frequently Asked Questions

What is the IUPAC name of methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate?
The IUPAC name of methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate (CID 162090264) is methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate.
What is the SMILES notation for methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate?
The canonical SMILES for methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate is C.CNC(=O)/C=C\C(=O)OC.
What is the InChIKey of methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate?
The InChIKey is ZDMVWQRMKVVCHW-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H9NO3.CH4/c1-7-5(8)3-4-6(9)10-2;/h3-4H,1-2H3,(H,7,8);1H4/b4-3-;.
What are the key properties of methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate?
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate has a molecular weight of 159.18 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 162090264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).