2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C14H16N2O4 — CID 82155677

IUPAC2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESCOc1cc(CO)cc2c1OC(C)(C)C(=O)N2CC#N
InChIInChI=1S/C14H16N2O4/c1-14(2)13(18)16(5-4-15)10-6-9(8-17)7-11(19-3)12(10)20-14/h6-7,17H,5,8H2,1-3H3
InChIKeyWGQYIPZJLXJEIZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.22
Rot. Bonds3

About 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 82155677) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID82155677
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESCOc1cc(CO)cc2c1OC(C)(C)C(=O)N2CC#N
InChIInChI=1S/C14H16N2O4/c1-14(2)13(18)16(5-4-15)10-6-9(8-17)7-11(19-3)12(10)20-14/h6-7,17H,5,8H2,1-3H3
InChIKeyWGQYIPZJLXJEIZ-UHFFFAOYSA-N
XLogP1.22
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2H-1,4-Benzoxazin-3(4H)-one, 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-propyl-
CID 3040328
2H-1,4-Benzoxazin-3(4H)-one, 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-(2-peopwnyl)-
CID 3040333
4-(2-Fluoroethyl)-8-methoxy-6-propan-2-yl-1,4-benzoxazin-3-one
CID 59511889
4-(2-Fluoroethyl)-8-methoxy-6-methyl-1,4-benzoxazin-3-one
CID 89017858
6-Ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 89058247
4-[(4-Fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761514
4-[(2-Fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761515
4-[(3-Fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761527
6-(hydroxymethyl)-8-methoxy-2H-1,4-benzoxazin-3(4H)-one
CID 82154054
Methyl 8-methoxy-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazine-6-carboxylate
CID 10590838
Methyl 4-ethyl-8-methoxy-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10659332
Methyl 8-methoxy-4-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10777114

Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 82155677) is 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is COc1cc(CO)cc2c1OC(C)(C)C(=O)N2CC#N.
What is the InChIKey of 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is WGQYIPZJLXJEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(2)13(18)16(5-4-15)10-6-9(8-17)7-11(19-3)12(10)20-14/h6-7,17H,5,8H2,1-3H3.
What are the key properties of 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 276.29 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 82155677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).