4-(2-cyanoethylamino)-4-oxobut-2-enoic acid

C7H8N2O3 — CID 57301096

IUPAC4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
SMILESN#CCCNC(=O)C=CC(=O)O
InChIInChI=1S/C7H8N2O3/c8-4-1-5-9-6(10)2-3-7(11)12/h2-3H,1,5H2,(H,9,10)(H,11,12)
InChIKeyUOSJESAORLCYFG-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.34
Rot. Bonds4

About 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid

4-(2-cyanoethylamino)-4-oxobut-2-enoic acid (PubChem CID 57301096) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
PubChem CID57301096
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
SMILESN#CCCNC(=O)C=CC(=O)O
InChIInChI=1S/C7H8N2O3/c8-4-1-5-9-6(10)2-3-7(11)12/h2-3H,1,5H2,(H,9,10)(H,11,12)
InChIKeyUOSJESAORLCYFG-UHFFFAOYSA-N
XLogP-0.34
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Propylmaleamic acid
CID 6020063
(2Z)-4-(Ethylamino)-4-oxo-2-butenoic acid
CID 5380356
(E)-4-oxo-4-(propan-2-ylamino)but-2-enoic acid
CID 5875432
(Z)-3-Cyclopropylcarbamoyl-acrylic acid
CID 6049170
4-(Isopropylamino)-4-oxo-2-butenoic acid
CID 5355546
(E)-4-(isobutylamino)-4-oxobut-2-enoic acid
CID 5929841
(2Z)-4-(allylamino)-4-oxo-2-butenoic acid
CID 1551409
N-n-Propylmaleamic acid
CID 5369197
N,N'-Ethylenebis(maleamic Acid)
CID 11107943
(2Z)-4-[(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 5356376
4-{[3-(Diethylamino)propyl]amino}-4-oxobut-2-enoic acid
CID 1678792
N-normal-butyl maleamic acid
CID 5355547

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid (CID 57301096) is 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid is N#CCCNC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid?
The InChIKey is UOSJESAORLCYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c8-4-1-5-9-6(10)2-3-7(11)12/h2-3H,1,5H2,(H,9,10)(H,11,12).
What are the key properties of 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid?
4-(2-cyanoethylamino)-4-oxobut-2-enoic acid has a molecular weight of 168.15 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57301096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).