2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile

C14H9N5O2 — CID 168607716

IUPAC2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCN1C(=O)COc2c(NC(C#N)=C(C#N)C#N)cccc21
InChIInChI=1S/C14H9N5O2/c1-19-12-4-2-3-10(14(12)21-8-13(19)20)18-11(7-17)9(5-15)6-16/h2-4,18H,8H2,1H3
InChIKeyFDIFKRIKVSMECH-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.28
Rot. Bonds2

About 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607716) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168607716
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Name2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESCN1C(=O)COc2c(NC(C#N)=C(C#N)C#N)cccc21
InChIInChI=1S/C14H9N5O2/c1-19-12-4-2-3-10(14(12)21-8-13(19)20)18-11(7-17)9(5-15)6-16/h2-4,18H,8H2,1H3
InChIKeyFDIFKRIKVSMECH-UHFFFAOYSA-N
XLogP1.28
TPSA112.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide
CID 110291846
2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168610026
1-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-3-(oxan-4-yl)urea
CID 110630403
2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609625
2-cyclopropyl-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-2-phenylacetamide
CID 110630382
3-(furan-2-yl)-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)-2-(4-methylphenyl)propanamide
CID 110309267
3,6-dichloro-2-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide
CID 110291854
8-fluoro-4-methyl-1,4-benzoxazin-3-one
CID 66697398
8-(ethylsulfamoylamino)-4-methyl-1,4-benzoxazin-3-one
CID 110630398
8-(cyclopentylsulfamoylamino)-4-methyl-1,4-benzoxazin-3-one
CID 110630401
2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)acetamide
CID 110630337
3-bromo-4-methoxy-N-(4-methyl-3-oxo-1,4-benzoxazin-8-yl)benzamide
CID 110630325

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168607716) is 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile is CN1C(=O)COc2c(NC(C#N)=C(C#N)C#N)cccc21.
What is the InChIKey of 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is FDIFKRIKVSMECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c1-19-12-4-2-3-10(14(12)21-8-13(19)20)18-11(7-17)9(5-15)6-16/h2-4,18H,8H2,1H3.
What are the key properties of 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 279.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).