2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C11H11N3O2 — CID 82338795

IUPAC2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C11H11N3O2/c12-3-4-14-9-2-1-8(6-13)5-10(9)16-7-11(14)15/h1-2,5H,4,6-7,13H2
InChIKeyWIPPTCWRHREZQN-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.39
Rot. Bonds2

About 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 82338795) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID82338795
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C11H11N3O2/c12-3-4-14-9-2-1-8(6-13)5-10(9)16-7-11(14)15/h1-2,5H,4,6-7,13H2
InChIKeyWIPPTCWRHREZQN-UHFFFAOYSA-N
XLogP0.39
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338770
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987
2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82212210
4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
CID 114479061
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043

Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 82338795) is 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is N#CCN1C(=O)COc2cc(CN)ccc21.
What is the InChIKey of 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is WIPPTCWRHREZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-3-4-14-9-2-1-8(6-13)5-10(9)16-7-11(14)15/h1-2,5H,4,6-7,13H2.
What are the key properties of 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 217.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 82338795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).