3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione

C14H11N3O3 — CID 142648858

IUPAC3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione
SMILESNc1c(NOCc2ccc3ccccc3n2)c(=O)c1=O
InChIInChI=1S/C14H11N3O3/c15-11-12(14(19)13(11)18)17-20-7-9-6-5-8-3-1-2-4-10(8)16-9/h1-6,17H,7,15H2
InChIKeyRPCKEBWBRCKJHJ-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.96
Rot. Bonds4

About 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione

3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione (PubChem CID 142648858) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione
PubChem CID142648858
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione
SMILESNc1c(NOCc2ccc3ccccc3n2)c(=O)c1=O
InChIInChI=1S/C14H11N3O3/c15-11-12(14(19)13(11)18)17-20-7-9-6-5-8-3-1-2-4-10(8)16-9/h1-6,17H,7,15H2
InChIKeyRPCKEBWBRCKJHJ-UHFFFAOYSA-N
XLogP0.96
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione
CID 142648868
1-(quinolin-2-ylmethoxy)-3-sulfonylurea
CID 19825110
3,5-dichloro-4-(quinolin-2-ylmethoxy)aniline
CID 43351628
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
quinolin-2-ylmethanesulfonamide
CID 43164320
2-(methylsulfonylmethyl)quinoline
CID 14901365
quinolin-2-ylmethanamine;dihydrochloride
CID 18507294
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
4-methyl-2-(quinolin-2-ylmethoxy)aniline
CID 28773260
[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 61389098
3-bromo-5-(quinolin-2-ylmethoxy)aniline
CID 103588166
2-(prop-2-enoxymethyl)quinoline
CID 10821856

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione (CID 142648858) is 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione is Nc1c(NOCc2ccc3ccccc3n2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione?
The InChIKey is RPCKEBWBRCKJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-11-12(14(19)13(11)18)17-20-7-9-6-5-8-3-1-2-4-10(8)16-9/h1-6,17H,7,15H2.
What are the key properties of 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione?
3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione has a molecular weight of 269.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142648858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).