3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile

C17H13N3O2 — CID 174436970

IUPAC3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile
SMILESCc1ccc2c(c1)N=C(Nc1cccc(C#N)c1)OC2C=O
InChIInChI=1S/C17H13N3O2/c1-11-5-6-14-15(7-11)20-17(22-16(14)10-21)19-13-4-2-3-12(8-13)9-18/h2-8,10,16H,1H3,(H,19,20)
InChIKeyYSFFAHMVNNOZRL-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.24
Rot. Bonds2

About 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile

3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile (PubChem CID 174436970) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile
PubChem CID174436970
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile
SMILESCc1ccc2c(c1)N=C(Nc1cccc(C#N)c1)OC2C=O
InChIInChI=1S/C17H13N3O2/c1-11-5-6-14-15(7-11)20-17(22-16(14)10-21)19-13-4-2-3-12(8-13)9-18/h2-8,10,16H,1H3,(H,19,20)
InChIKeyYSFFAHMVNNOZRL-UHFFFAOYSA-N
XLogP3.24
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile?
The IUPAC name of 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile (CID 174436970) is 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile is Cc1ccc2c(c1)N=C(Nc1cccc(C#N)c1)OC2C=O.
What is the InChIKey of 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile?
The InChIKey is YSFFAHMVNNOZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-11-5-6-14-15(7-11)20-17(22-16(14)10-21)19-13-4-2-3-12(8-13)9-18/h2-8,10,16H,1H3,(H,19,20).
What are the key properties of 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile?
3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-formyl-7-methyl-4H-3,1-benzoxazin-2-yl)amino]benzonitrile is sourced from PubChem (CID 174436970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).