3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione

C15H15IN2O2 — CID 142494192

IUPAC3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC2CCC2)c(Nc2ccc(I)cc2)c1=O
InChIInChI=1S/C15H15IN2O2/c16-10-4-6-11(7-5-10)18-13-12(14(19)15(13)20)17-8-9-2-1-3-9/h4-7,9,17-18H,1-3,8H2
InChIKeySCEVFFZNAHKOCK-UHFFFAOYSA-N
MW382.20 g/mol
LogP2.84
Rot. Bonds5

About 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione

3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione (PubChem CID 142494192) has the molecular formula C15H15IN2O2 and a molecular weight of 382.20 g/mol. Its IUPAC name is 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione
PubChem CID142494192
Molecular FormulaC15H15IN2O2
Molecular Weight382.20 g/mol
Exact Mass382.02
IUPAC Name3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC2CCC2)c(Nc2ccc(I)cc2)c1=O
InChIInChI=1S/C15H15IN2O2/c16-10-4-6-11(7-5-10)18-13-12(14(19)15(13)20)17-8-9-2-1-3-9/h4-7,9,17-18H,1-3,8H2
InChIKeySCEVFFZNAHKOCK-UHFFFAOYSA-N
XLogP2.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione (CID 142494192) is 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione is O=c1c(NCC2CCC2)c(Nc2ccc(I)cc2)c1=O.
What is the InChIKey of 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is SCEVFFZNAHKOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2/c16-10-4-6-11(7-5-10)18-13-12(14(19)15(13)20)17-8-9-2-1-3-9/h4-7,9,17-18H,1-3,8H2.
What are the key properties of 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione?
3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 382.20 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethylamino)-4-(4-iodoanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142494192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).