3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile

C15H19ClN2O — CID 82162556

IUPAC3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile
SMILESCCC1(CC)CN(CCC#N)c2cc(Cl)ccc2O1
InChIInChI=1S/C15H19ClN2O/c1-3-15(4-2)11-18(9-5-8-17)13-10-12(16)6-7-14(13)19-15/h6-7,10H,3-5,9,11H2,1-2H3
InChIKeyVPHOBZLPTUHFFN-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.01
Rot. Bonds4

About 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile

3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 82162556) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID82162556
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile
SMILESCCC1(CC)CN(CCC#N)c2cc(Cl)ccc2O1
InChIInChI=1S/C15H19ClN2O/c1-3-15(4-2)11-18(9-5-8-17)13-10-12(16)6-7-14(13)19-15/h6-7,10H,3-5,9,11H2,1-2H3
InChIKeyVPHOBZLPTUHFFN-UHFFFAOYSA-N
XLogP4.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile (CID 82162556) is 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile is CCC1(CC)CN(CCC#N)c2cc(Cl)ccc2O1.
What is the InChIKey of 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is VPHOBZLPTUHFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-3-15(4-2)11-18(9-5-8-17)13-10-12(16)6-7-14(13)19-15/h6-7,10H,3-5,9,11H2,1-2H3.
What are the key properties of 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile?
3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 278.78 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 82162556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).