3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione

C12H11NO4 — CID 11680250

IUPAC3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(N(O)Cc2ccccc2)c(=O)c1=O
InChIInChI=1S/C12H11NO4/c1-17-12-9(10(14)11(12)15)13(16)7-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3
InChIKeyIAEZHICPYJRGRD-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.69
Rot. Bonds4

About 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione

3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 11680250) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID11680250
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(N(O)Cc2ccccc2)c(=O)c1=O
InChIInChI=1S/C12H11NO4/c1-17-12-9(10(14)11(12)15)13(16)7-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3
InChIKeyIAEZHICPYJRGRD-UHFFFAOYSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 11321644
3-Cyclobutene-1,2-dione, 3-methoxy-4-[(phenylmethyl)amino]-
CID 11206716
3-(Benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 2781307
3-Ethoxy-4-{[(4-methylphenyl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 20950388
3-(Cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione
CID 135044024
3-Ethoxy-4-{[(4-fluorophenyl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 20950417
3-Methoxy-4-{[4-(trifluoromethyl)benzyl]amino}cyclobut-3-ene-1,2-dione
CID 146026324
3-Ethoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 162534764
3-ethoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58735922
3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736136
3-Ethoxy-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 72406095
2-[Benzyl-[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]acetic acid
CID 87393189

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione (CID 11680250) is 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(N(O)Cc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is IAEZHICPYJRGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-17-12-9(10(14)11(12)15)13(16)7-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3.
What are the key properties of 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione?
3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 233.22 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11680250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).