3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile

C13H13N3O3 — CID 115247785

IUPAC3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile
SMILESN#CC1(CN2C(=O)COc3ccc(N)cc32)COC1
InChIInChI=1S/C13H13N3O3/c14-5-13(7-18-8-13)6-16-10-3-9(15)1-2-11(10)19-4-12(16)17/h1-3H,4,6-8,15H2
InChIKeyDNPPUKILXSLZII-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.53
Rot. Bonds2

About 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile

3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile (PubChem CID 115247785) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile
PubChem CID115247785
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile
SMILESN#CC1(CN2C(=O)COc3ccc(N)cc32)COC1
InChIInChI=1S/C13H13N3O3/c14-5-13(7-18-8-13)6-16-10-3-9(15)1-2-11(10)19-4-12(16)17/h1-3H,4,6-8,15H2
InChIKeyDNPPUKILXSLZII-UHFFFAOYSA-N
XLogP0.53
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one
CID 115245618
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 115209824
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile (CID 115247785) is 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile is N#CC1(CN2C(=O)COc3ccc(N)cc32)COC1.
What is the InChIKey of 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile?
The InChIKey is DNPPUKILXSLZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-5-13(7-18-8-13)6-16-10-3-9(15)1-2-11(10)19-4-12(16)17/h1-3H,4,6-8,15H2.
What are the key properties of 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile?
3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile has a molecular weight of 259.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).