2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile

C11H12N2O2 — CID 84620166

IUPAC2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
SMILESCOc1ccc2c(c1)NC(CC#N)CO2
InChIInChI=1S/C11H12N2O2/c1-14-9-2-3-11-10(6-9)13-8(4-5-12)7-15-11/h2-3,6,8,13H,4,7H2,1H3
InChIKeyRBOPZWORBJZSTQ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.78
Rot. Bonds2

About 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile

2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile (PubChem CID 84620166) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
PubChem CID84620166
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
SMILESCOc1ccc2c(c1)NC(CC#N)CO2
InChIInChI=1S/C11H12N2O2/c1-14-9-2-3-11-10(6-9)13-8(4-5-12)7-15-11/h2-3,6,8,13H,4,7H2,1H3
InChIKeyRBOPZWORBJZSTQ-UHFFFAOYSA-N
XLogP1.78
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
CID 18177409
3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 10658909
3-(3-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116837497
5-methoxy-3-methyl-2,3-dihydro-1-benzofuran
CID 102492939
(6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84623706
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
[(2R)-7-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methanol
CID 130625960
8-methoxy-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine
CID 117246836
1-[(6-methoxy-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrolidine-2,5-dione
CID 22752336
O-[(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl]hydroxylamine
CID 117202333
1-(5-methoxy-2,3-dihydro-1H-indol-2-yl)-N,N-dimethylmethanamine
CID 84739877
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydroxylamine
CID 88501320

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile (CID 84620166) is 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile is COc1ccc2c(c1)NC(CC#N)CO2.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The InChIKey is RBOPZWORBJZSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-14-9-2-3-11-10(6-9)13-8(4-5-12)7-15-11/h2-3,6,8,13H,4,7H2,1H3.
What are the key properties of 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile has a molecular weight of 204.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile is sourced from PubChem (CID 84620166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).