2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile

C14H18N2O2 — CID 82162571

IUPAC2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile
SMILESCCC1(CC)CN(CC#N)c2cc(O)ccc2O1
InChIInChI=1S/C14H18N2O2/c1-3-14(4-2)10-16(8-7-15)12-9-11(17)5-6-13(12)18-14/h5-6,9,17H,3-4,8,10H2,1-2H3
InChIKeyOYQWREDQJNLJLW-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.67
Rot. Bonds3

About 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile

2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile (PubChem CID 82162571) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile
PubChem CID82162571
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile
SMILESCCC1(CC)CN(CC#N)c2cc(O)ccc2O1
InChIInChI=1S/C14H18N2O2/c1-3-14(4-2)10-16(8-7-15)12-9-11(17)5-6-13(12)18-14/h5-6,9,17H,3-4,8,10H2,1-2H3
InChIKeyOYQWREDQJNLJLW-UHFFFAOYSA-N
XLogP2.67
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol
CID 82162195
2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-7-ol
CID 82162214
3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile
CID 82162556
2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol
CID 82162202
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
3-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)propan-1-ol
CID 82162538
2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol
CID 94777170
4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine
CID 82162240
2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine
CID 82162242
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162497
2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82162315
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid
CID 82162527

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile?
The IUPAC name of 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile (CID 82162571) is 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile.
What is the SMILES notation for 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile?
The canonical SMILES for 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile is CCC1(CC)CN(CC#N)c2cc(O)ccc2O1.
What is the InChIKey of 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile?
The InChIKey is OYQWREDQJNLJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-14(4-2)10-16(8-7-15)12-9-11(17)5-6-13(12)18-14/h5-6,9,17H,3-4,8,10H2,1-2H3.
What are the key properties of 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile?
2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile is sourced from PubChem (CID 82162571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).