5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one

C14H17NO3 — CID 19845761

IUPAC5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one
SMILESCCCOc1nc2cccc(C(C)C)c2c(=O)o1
InChIInChI=1S/C14H17NO3/c1-4-8-17-14-15-11-7-5-6-10(9(2)3)12(11)13(16)18-14/h5-7,9H,4,8H2,1-3H3
InChIKeyWBDKNFQUNJLLSD-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.10
Rot. Bonds4

About 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one

5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one (PubChem CID 19845761) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one
PubChem CID19845761
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one
SMILESCCCOc1nc2cccc(C(C)C)c2c(=O)o1
InChIInChI=1S/C14H17NO3/c1-4-8-17-14-15-11-7-5-6-10(9(2)3)12(11)13(16)18-14/h5-7,9H,4,8H2,1-3H3
InChIKeyWBDKNFQUNJLLSD-UHFFFAOYSA-N
XLogP3.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one?
The IUPAC name of 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one (CID 19845761) is 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one is CCCOc1nc2cccc(C(C)C)c2c(=O)o1.
What is the InChIKey of 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one?
The InChIKey is WBDKNFQUNJLLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-8-17-14-15-11-7-5-6-10(9(2)3)12(11)13(16)18-14/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one?
5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one has a molecular weight of 247.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-propoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 19845761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).