2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

C16H13N3O2 — CID 43479505

IUPAC2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C16H13N3O2/c17-8-11-3-1-2-4-12(11)9-19-14-7-13(18)5-6-15(14)21-10-16(19)20/h1-7H,9-10,18H2
InChIKeyXSCOQNAVBGGQBH-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.07
Rot. Bonds2

About 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (PubChem CID 43479505) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
PubChem CID43479505
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C16H13N3O2/c17-8-11-3-1-2-4-12(11)9-19-14-7-13(18)5-6-15(14)21-10-16(19)20/h1-7H,9-10,18H2
InChIKeyXSCOQNAVBGGQBH-UHFFFAOYSA-N
XLogP2.07
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The IUPAC name of 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (CID 43479505) is 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)COc2ccc(N)cc21.
What is the InChIKey of 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The InChIKey is XSCOQNAVBGGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-8-11-3-1-2-4-12(11)9-19-14-7-13(18)5-6-15(14)21-10-16(19)20/h1-7H,9-10,18H2.
What are the key properties of 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 43479505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).