3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione

C10H13NO2 — CID 139430799

IUPAC3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILESC/C=C/c1c(NCCC)c(=O)c1=O
InChIInChI=1S/C10H13NO2/c1-3-5-7-8(11-6-4-2)10(13)9(7)12/h3,5,11H,4,6H2,1-2H3/b5-3+
InChIKeyLZTPTVPUUKFTQN-HWKANZROSA-N
MW179.22 g/mol
LogP1.14
Rot. Bonds4

About 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione

3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione (PubChem CID 139430799) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione
PubChem CID139430799
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILESC/C=C/c1c(NCCC)c(=O)c1=O
InChIInChI=1S/C10H13NO2/c1-3-5-7-8(11-6-4-2)10(13)9(7)12/h3,5,11H,4,6H2,1-2H3/b5-3+
InChIKeyLZTPTVPUUKFTQN-HWKANZROSA-N
XLogP1.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione (CID 139430799) is 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione is C/C=C/c1c(NCCC)c(=O)c1=O.
What is the InChIKey of 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is LZTPTVPUUKFTQN-HWKANZROSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-5-7-8(11-6-4-2)10(13)9(7)12/h3,5,11H,4,6H2,1-2H3/b5-3+.
What are the key properties of 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione?
3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 179.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-prop-1-enyl]-4-(propylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139430799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).