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

C10H9N3O3 — CID 142648868

IUPAC3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione
SMILESNc1c(NOCc2ccccn2)c(=O)c1=O
InChIInChI=1S/C10H9N3O3/c11-7-8(10(15)9(7)14)13-16-5-6-3-1-2-4-12-6/h1-4,13H,5,11H2
InChIKeyXWEBZCARCZNOEV-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.20
Rot. Bonds4

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

3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione (PubChem CID 142648868) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione
PubChem CID142648868
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione
SMILESNc1c(NOCc2ccccn2)c(=O)c1=O
InChIInChI=1S/C10H9N3O3/c11-7-8(10(15)9(7)14)13-16-5-6-3-1-2-4-12-6/h1-4,13H,5,11H2
InChIKeyXWEBZCARCZNOEV-UHFFFAOYSA-N
XLogP-0.20
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.20
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-(quinolin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione
CID 142648858
N-(pyridin-2-ylmethoxy)methanamine
CID 58351102
2,2-dimethyl-N-(pyridin-2-ylmethoxy)propanamide
CID 86795436
N-(pyridin-2-ylmethoxy)butanamide;hydrochloride
CID 18406825
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
pyridin-2-ylmethyl hypoiodite
CID 67567753
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
pyridin-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61320697
pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate
CID 91115950
3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione
CID 142648856
2-methoxy-5-(pyridin-2-ylmethoxy)aniline
CID 103201474

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione (CID 142648868) is 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione is Nc1c(NOCc2ccccn2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione?
The InChIKey is XWEBZCARCZNOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c11-7-8(10(15)9(7)14)13-16-5-6-3-1-2-4-12-6/h1-4,13H,5,11H2.
What are the key properties of 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione?
3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione has a molecular weight of 219.20 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(pyridin-2-ylmethoxyamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142648868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).