bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate

C12H14N2O6 — CID 90924538

IUPACbis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate
SMILESC=C(CN)C(=O)OC(=O)C=CC(=O)OC(=O)C(=C)CN
InChIInChI=1S/C12H14N2O6/c1-7(5-13)11(17)19-9(15)3-4-10(16)20-12(18)8(2)6-14/h3-4H,1-2,5-6,13-14H2
InChIKeyACQXLRQQXWALBK-UHFFFAOYSA-N
MW282.25 g/mol
LogP-1.29
Rot. Bonds6

About bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate

bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate (PubChem CID 90924538) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate.

Molecular Properties

Compound Namebis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate
PubChem CID90924538
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namebis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate
SMILESC=C(CN)C(=O)OC(=O)C=CC(=O)OC(=O)C(=C)CN
InChIInChI=1S/C12H14N2O6/c1-7(5-13)11(17)19-9(15)3-4-10(16)20-12(18)8(2)6-14/h3-4H,1-2,5-6,13-14H2
InChIKeyACQXLRQQXWALBK-UHFFFAOYSA-N
XLogP-1.29
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate
CID 87846210
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280
bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
CID 87087693
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
acetyl 4-acetyloxy-2-methylidenebutanoate
CID 122553711
ethyl (E)-4-methylidenehex-2-enoate
CID 11126476
2-sulfanylideneethyl 2-methylidenebutanoate
CID 54364381
2-(aminomethyl)prop-2-enamide
CID 19089601
2-(fluoromethyl)prop-2-enoyl 2-(fluoromethyl)prop-2-enoate
CID 154338012
dipropanoyl (Z)-but-2-enedioate
CID 88688365
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436

Frequently Asked Questions

What is the IUPAC name of bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate?
The IUPAC name of bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate (CID 90924538) is bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate.
What is the SMILES notation for bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate?
The canonical SMILES for bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate is C=C(CN)C(=O)OC(=O)C=CC(=O)OC(=O)C(=C)CN.
What is the InChIKey of bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate?
The InChIKey is ACQXLRQQXWALBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(5-13)11(17)19-9(15)3-4-10(16)20-12(18)8(2)6-14/h3-4H,1-2,5-6,13-14H2.
What are the key properties of bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate?
bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate has a molecular weight of 282.25 g/mol, XLogP of -1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(aminomethyl)prop-2-enoyl] but-2-enedioate is sourced from PubChem (CID 90924538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).