7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one

C11H12N6O2 — CID 107042833

IUPAC7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
SMILESCn1nnc(CN2C(=O)COc3cc(N)ccc32)n1
InChIInChI=1S/C11H12N6O2/c1-16-14-10(13-15-16)5-17-8-3-2-7(12)4-9(8)19-6-11(17)18/h2-4H,5-6,12H2,1H3
InChIKeyGDBBWVRZCNKPSZ-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.28
Rot. Bonds2

About 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one

7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 107042833) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID107042833
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
SMILESCn1nnc(CN2C(=O)COc3cc(N)ccc32)n1
InChIInChI=1S/C11H12N6O2/c1-16-14-10(13-15-16)5-17-8-3-2-7(12)4-9(8)19-6-11(17)18/h2-4H,5-6,12H2,1H3
InChIKeyGDBBWVRZCNKPSZ-UHFFFAOYSA-N
XLogP-0.28
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 79267257
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one
CID 107900545
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889
7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
CID 63773986
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008
4-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylbutanamide
CID 62988067
7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 107306378
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-carbamoylacetamide
CID 62987720
7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one
CID 143919885

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one (CID 107042833) is 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one is Cn1nnc(CN2C(=O)COc3cc(N)ccc32)n1.
What is the InChIKey of 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is GDBBWVRZCNKPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-16-14-10(13-15-16)5-17-8-3-2-7(12)4-9(8)19-6-11(17)18/h2-4H,5-6,12H2,1H3.
What are the key properties of 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one?
7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 260.26 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 107042833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).