7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one

C12H14N2O2 — CID 107900545

IUPAC7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one
SMILESC/C=C/CN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C12H14N2O2/c1-2-3-6-14-10-5-4-9(13)7-11(10)16-8-12(14)15/h2-5,7H,6,8,13H2,1H3/b3-2+
InChIKeyZDJLZDCWDQQBPT-NSCUHMNNSA-N
MW218.26 g/mol
LogP1.57
Rot. Bonds2

About 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one

7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one (PubChem CID 107900545) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one
PubChem CID107900545
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one
SMILESC/C=C/CN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C12H14N2O2/c1-2-3-6-14-10-5-4-9(13)7-11(10)16-8-12(14)15/h2-5,7H,6,8,13H2,1H3/b3-2+
InChIKeyZDJLZDCWDQQBPT-NSCUHMNNSA-N
XLogP1.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456
4-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylbutanamide
CID 62988067
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-carbamoylacetamide
CID 62987720
7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 107042833
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889
7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one
CID 143919885
7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 79267257
7-amino-4-(phenylmethoxymethyl)-1,4-benzoxazin-3-one
CID 102939580
7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
CID 63773986

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one (CID 107900545) is 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one is C/C=C/CN1C(=O)COc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one?
The InChIKey is ZDJLZDCWDQQBPT-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-6-14-10-5-4-9(13)7-11(10)16-8-12(14)15/h2-5,7H,6,8,13H2,1H3/b3-2+.
What are the key properties of 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one?
7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one has a molecular weight of 218.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 107900545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).