bis(2-isocyanoethyl) (E)-but-2-enedioate

C10H10N2O4 — CID 87317408

IUPACbis(2-isocyanoethyl) (E)-but-2-enedioate
SMILES[C-]#[N+]CCOC(=O)/C=C/C(=O)OCC[N+]#[C-]
InChIInChI=1S/C10H10N2O4/c1-11-5-7-15-9(13)3-4-10(14)16-8-6-12-2/h3-4H,5-8H2/b4-3+
InChIKeyMURVBDAPPRWMBL-ONEGZZNKSA-N
MW222.20 g/mol
LogP0.47
Rot. Bonds6

About bis(2-isocyanoethyl) (E)-but-2-enedioate

bis(2-isocyanoethyl) (E)-but-2-enedioate (PubChem CID 87317408) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is bis(2-isocyanoethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-isocyanoethyl) (E)-but-2-enedioate
PubChem CID87317408
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namebis(2-isocyanoethyl) (E)-but-2-enedioate
SMILES[C-]#[N+]CCOC(=O)/C=C/C(=O)OCC[N+]#[C-]
InChIInChI=1S/C10H10N2O4/c1-11-5-7-15-9(13)3-4-10(14)16-8-6-12-2/h3-4H,5-8H2/b4-3+
InChIKeyMURVBDAPPRWMBL-ONEGZZNKSA-N
XLogP0.47
TPSA61.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
CID 57489595
CID 57489595
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
CID 87256441
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
bis[2-(2-oxopropylamino)ethyl] (E)-but-2-enedioate
CID 175015643
bis(4,4-dihydroxybutyl) (E)-but-2-enedioate
CID 88609107
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of bis(2-isocyanoethyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-isocyanoethyl) (E)-but-2-enedioate (CID 87317408) is bis(2-isocyanoethyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-isocyanoethyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-isocyanoethyl) (E)-but-2-enedioate is [C-]#[N+]CCOC(=O)/C=C/C(=O)OCC[N+]#[C-].
What is the InChIKey of bis(2-isocyanoethyl) (E)-but-2-enedioate?
The InChIKey is MURVBDAPPRWMBL-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-11-5-7-15-9(13)3-4-10(14)16-8-6-12-2/h3-4H,5-8H2/b4-3+.
What are the key properties of bis(2-isocyanoethyl) (E)-but-2-enedioate?
bis(2-isocyanoethyl) (E)-but-2-enedioate has a molecular weight of 222.20 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-isocyanoethyl) (E)-but-2-enedioate is sourced from PubChem (CID 87317408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).