3-(cyclobutene-1-carbonylamino)prop-2-enoic acid

C8H9NO3 — CID 118128369

IUPAC3-(cyclobutene-1-carbonylamino)prop-2-enoic acid
SMILESO=C(O)C=CNC(=O)C1=CCC1
InChIInChI=1S/C8H9NO3/c10-7(11)4-5-9-8(12)6-2-1-3-6/h2,4-5H,1,3H2,(H,9,12)(H,10,11)
InChIKeyRCBXPAPYEZRYFF-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.42
Rot. Bonds3

About 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid

3-(cyclobutene-1-carbonylamino)prop-2-enoic acid (PubChem CID 118128369) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(cyclobutene-1-carbonylamino)prop-2-enoic acid
PubChem CID118128369
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(cyclobutene-1-carbonylamino)prop-2-enoic acid
SMILESO=C(O)C=CNC(=O)C1=CCC1
InChIInChI=1S/C8H9NO3/c10-7(11)4-5-9-8(12)6-2-1-3-6/h2,4-5H,1,3H2,(H,9,12)(H,10,11)
InChIKeyRCBXPAPYEZRYFF-UHFFFAOYSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.42
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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Related Compounds

3-(carboxyamino)prop-2-enoic acid
CID 71398127
N-propan-2-ylcyclobutene-1-carboxamide
CID 126994401
N-(2-hydroxyethyl)cyclobutene-1-carboxamide
CID 24802880
(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate
CID 88751210
chloroethene;N-(hydroxymethyl)cyclobutene-1-carboxamide
CID 88691060
N-[2-(cyclobutene-1-carbonylamino)ethyl]benzamide
CID 75440243
methyl (2S)-2-(cyclobutene-1-carbonylamino)propanoate
CID 24802882
N-[(Z)-3-oxo-3-phenylprop-1-enyl]benzamide
CID 102308068
N-[(Z)-3-amino-3-oxoprop-1-enyl]benzamide
CID 102327969
3-[(1E)-cycloocten-1-yl]prop-2-enoic acid
CID 70063613
N-(2-bicyclo[3.1.0]hexanyl)cyclobutene-1-carboxamide
CID 130744131
5-oxocyclopentene-1-carboxylic acid
CID 19392068

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid?
The IUPAC name of 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid (CID 118128369) is 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid?
The canonical SMILES for 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid is O=C(O)C=CNC(=O)C1=CCC1.
What is the InChIKey of 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid?
The InChIKey is RCBXPAPYEZRYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-7(11)4-5-9-8(12)6-2-1-3-6/h2,4-5H,1,3H2,(H,9,12)(H,10,11).
What are the key properties of 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid?
3-(cyclobutene-1-carbonylamino)prop-2-enoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutene-1-carbonylamino)prop-2-enoic acid is sourced from PubChem (CID 118128369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).