2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate

C7H9ClN2O4 — CID 5356459

IUPAC2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate
SMILESNC(=O)NC(=O)/C=C/C(=O)OCCCl
InChIInChI=1S/C7H9ClN2O4/c8-3-4-14-6(12)2-1-5(11)10-7(9)13/h1-2H,3-4H2,(H3,9,10,11,13)/b2-1+
InChIKeySWZGDZWIALRYAN-OWOJBTEDSA-N
MW220.61 g/mol
LogP-0.48
Rot. Bonds4

About 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate

2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate (PubChem CID 5356459) has the molecular formula C7H9ClN2O4 and a molecular weight of 220.61 g/mol. Its IUPAC name is 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate
PubChem CID5356459
Molecular FormulaC7H9ClN2O4
Molecular Weight220.61 g/mol
Exact Mass220.03
IUPAC Name2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate
SMILESNC(=O)NC(=O)/C=C/C(=O)OCCCl
InChIInChI=1S/C7H9ClN2O4/c8-3-4-14-6(12)2-1-5(11)10-7(9)13/h1-2H,3-4H2,(H3,9,10,11,13)/b2-1+
InChIKeySWZGDZWIALRYAN-OWOJBTEDSA-N
XLogP-0.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.61
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(carbamoylamino)-4-oxobut-2-enoic acid;2-hydroxyethyl prop-2-enoate
CID 86757520
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
bis(chloromethyl) but-2-enedioate
CID 57287087
[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
CID 98475365
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
4-O-(10-chlorodecyl) 1-O-decyl (E)-but-2-enedioate
CID 91692571
1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
CID 91709936
4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694755
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
CID 11793380

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate?
The IUPAC name of 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate (CID 5356459) is 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate?
The canonical SMILES for 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate is NC(=O)NC(=O)/C=C/C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate?
The InChIKey is SWZGDZWIALRYAN-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H9ClN2O4/c8-3-4-14-6(12)2-1-5(11)10-7(9)13/h1-2H,3-4H2,(H3,9,10,11,13)/b2-1+.
What are the key properties of 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate?
2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate has a molecular weight of 220.61 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (E)-4-(carbamoylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 5356459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).