(E)-but-2-enedioate carbamate

C5H4NO6-3 — CID 19782510

IUPAC(E)-but-2-enedioate carbamate
SMILESNC(=O)[O-].O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C4H4O4.CH3NO2/c5-3(6)1-2-4(7)8;2-1(3)4/h1-2H,(H,5,6)(H,7,8);2H2,(H,3,4)/p-3/b2-1+;
InChIKeyPTPQTHDPJCQFOC-TYYBGVCCSA-K
MW174.09 g/mol
LogP-4.67
Rot. Bonds2

About (E)-but-2-enedioate carbamate

(E)-but-2-enedioate carbamate (PubChem CID 19782510) has the molecular formula C5H4NO6-3 and a molecular weight of 174.09 g/mol. Its IUPAC name is (E)-but-2-enedioate carbamate.

Molecular Properties

Compound Name(E)-but-2-enedioate carbamate
PubChem CID19782510
Molecular FormulaC5H4NO6-3
Molecular Weight174.09 g/mol
Exact Mass174.01
IUPAC Name(E)-but-2-enedioate carbamate
SMILESNC(=O)[O-].O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C4H4O4.CH3NO2/c5-3(6)1-2-4(7)8;2-1(3)4/h1-2H,(H,5,6)(H,7,8);2H2,(H,3,4)/p-3/b2-1+;
InChIKeyPTPQTHDPJCQFOC-TYYBGVCCSA-K
XLogP-4.67
TPSA146.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.09
LogP ≤ 5-4.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioate
CID 5460307
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);neodymium
CID 139595444
calcium;but-2-enedioate;trihydrate
CID 74057853

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate carbamate?
The IUPAC name of (E)-but-2-enedioate carbamate (CID 19782510) is (E)-but-2-enedioate carbamate.
What is the SMILES notation for (E)-but-2-enedioate carbamate?
The canonical SMILES for (E)-but-2-enedioate carbamate is NC(=O)[O-].O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate carbamate?
The InChIKey is PTPQTHDPJCQFOC-TYYBGVCCSA-K. The full InChI is InChI=1S/C4H4O4.CH3NO2/c5-3(6)1-2-4(7)8;2-1(3)4/h1-2H,(H,5,6)(H,7,8);2H2,(H,3,4)/p-3/b2-1+;.
What are the key properties of (E)-but-2-enedioate carbamate?
(E)-but-2-enedioate carbamate has a molecular weight of 174.09 g/mol, XLogP of -4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate carbamate is sourced from PubChem (CID 19782510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).