(E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid

C7H9NO3 — CID 6049170

IUPAC(E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC1CC1
InChIInChI=1S/C7H9NO3/c9-6(3-4-7(10)11)8-5-1-2-5/h3-5H,1-2H2,(H,8,9)(H,10,11)/b4-3+
InChIKeyJRJTUGAKFMYQEE-ONEGZZNKSA-N
MW155.15 g/mol
LogP-0.09
Rot. Bonds3

About (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid

(E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid (PubChem CID 6049170) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid
PubChem CID6049170
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC1CC1
InChIInChI=1S/C7H9NO3/c9-6(3-4-7(10)11)8-5-1-2-5/h3-5H,1-2H2,(H,8,9)(H,10,11)/b4-3+
InChIKeyJRJTUGAKFMYQEE-ONEGZZNKSA-N
XLogP-0.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid (CID 6049170) is (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC1CC1.
What is the InChIKey of (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid?
The InChIKey is JRJTUGAKFMYQEE-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H9NO3/c9-6(3-4-7(10)11)8-5-1-2-5/h3-5H,1-2H2,(H,8,9)(H,10,11)/b4-3+.
What are the key properties of (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid?
(E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid has a molecular weight of 155.15 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(cyclopropylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6049170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).