3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione

C10H16N2O3 — CID 11528595

IUPAC3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCNc1c(NO)c(=O)c1=O
InChIInChI=1S/C10H16N2O3/c1-2-3-4-5-6-11-7-8(12-15)10(14)9(7)13/h11-12,15H,2-6H2,1H3
InChIKeyXYWJZWQMEJEHSR-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.08
Rot. Bonds7

About 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione

3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione (PubChem CID 11528595) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
PubChem CID11528595
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCNc1c(NO)c(=O)c1=O
InChIInChI=1S/C10H16N2O3/c1-2-3-4-5-6-11-7-8(12-15)10(14)9(7)13/h11-12,15H,2-6H2,1H3
InChIKeyXYWJZWQMEJEHSR-UHFFFAOYSA-N
XLogP1.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 126717462
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146475314
ethane;N-hexylhydroxylamine
CID 23139656
3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
CID 166475063
2,6-diethyl-N-octylaniline
CID 63491055
ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 163381157
3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
CID 122595769
azane;N-hexylhydroxylamine;molecular hydrogen
CID 162388003
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175614422

Frequently Asked Questions

What is the IUPAC name of 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione (CID 11528595) is 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione is CCCCCCNc1c(NO)c(=O)c1=O.
What is the InChIKey of 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione?
The InChIKey is XYWJZWQMEJEHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-3-4-5-6-11-7-8(12-15)10(14)9(7)13/h11-12,15H,2-6H2,1H3.
What are the key properties of 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione?
3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione has a molecular weight of 212.25 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11528595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).