azane;dimethyl (E)-2-methylbut-2-enedioate

C7H13NO4 — CID 139366978

IUPACazane;dimethyl (E)-2-methylbut-2-enedioate
SMILESCOC(=O)/C=C(\C)C(=O)OC.N
InChIInChI=1S/C7H10O4.H3N/c1-5(7(9)11-3)4-6(8)10-2;/h4H,1-3H3;1H3/b5-4+;
InChIKeyMGLYSEWMXAIRRW-FXRZFVDSSA-N
MW175.18 g/mol
LogP0.44
Rot. Bonds2

About azane;dimethyl (E)-2-methylbut-2-enedioate

azane;dimethyl (E)-2-methylbut-2-enedioate (PubChem CID 139366978) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is azane;dimethyl (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Nameazane;dimethyl (E)-2-methylbut-2-enedioate
PubChem CID139366978
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameazane;dimethyl (E)-2-methylbut-2-enedioate
SMILESCOC(=O)/C=C(\C)C(=O)OC.N
InChIInChI=1S/C7H10O4.H3N/c1-5(7(9)11-3)4-6(8)10-2;/h4H,1-3H3;1H3/b5-4+;
InChIKeyMGLYSEWMXAIRRW-FXRZFVDSSA-N
XLogP0.44
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azane;dimethyl (E)-2-methylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-methylbut-2-enedioate
CID 12045
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
CID 160975719
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
methyl 3-hydroxybut-2-enoate
CID 54691070
dimethyl (Z)-2-silyloxysulfonylbut-2-enedioate
CID 174712598
dimethyl 2-chlorobut-2-enedioate
CID 29567

Frequently Asked Questions

What is the IUPAC name of azane;dimethyl (E)-2-methylbut-2-enedioate?
The IUPAC name of azane;dimethyl (E)-2-methylbut-2-enedioate (CID 139366978) is azane;dimethyl (E)-2-methylbut-2-enedioate.
What is the SMILES notation for azane;dimethyl (E)-2-methylbut-2-enedioate?
The canonical SMILES for azane;dimethyl (E)-2-methylbut-2-enedioate is COC(=O)/C=C(\C)C(=O)OC.N.
What is the InChIKey of azane;dimethyl (E)-2-methylbut-2-enedioate?
The InChIKey is MGLYSEWMXAIRRW-FXRZFVDSSA-N. The full InChI is InChI=1S/C7H10O4.H3N/c1-5(7(9)11-3)4-6(8)10-2;/h4H,1-3H3;1H3/b5-4+;.
What are the key properties of azane;dimethyl (E)-2-methylbut-2-enedioate?
azane;dimethyl (E)-2-methylbut-2-enedioate has a molecular weight of 175.18 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;dimethyl (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 139366978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).