3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione

C12H11NO3 — CID 11206716

IUPAC3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C12H11NO3/c1-16-12-9(10(14)11(12)15)13-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3
InChIKeyNFAHWDRKNHWFQR-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.90
Rot. Bonds4

About 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione

3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 11206716) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID11206716
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C12H11NO3/c1-16-12-9(10(14)11(12)15)13-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3
InChIKeyNFAHWDRKNHWFQR-UHFFFAOYSA-N
XLogP0.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione (CID 11206716) is 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione is COc1c(NCc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is NFAHWDRKNHWFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12-9(10(14)11(12)15)13-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3.
What are the key properties of 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 217.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11206716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).