4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one

C15H18ClNO2 — CID 166389612

IUPAC4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one
SMILESC=C(Cl)CCC(=O)N1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C15H18ClNO2/c1-11(16)8-9-14(18)17-10-15(2,3)19-13-7-5-4-6-12(13)17/h4-7H,1,8-10H2,2-3H3
InChIKeyPCIYDBDBCLWIPK-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.72
Rot. Bonds3

About 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one

4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one (PubChem CID 166389612) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one
PubChem CID166389612
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one
SMILESC=C(Cl)CCC(=O)N1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C15H18ClNO2/c1-11(16)8-9-14(18)17-10-15(2,3)19-13-7-5-4-6-12(13)17/h4-7H,1,8-10H2,2-3H3
InChIKeyPCIYDBDBCLWIPK-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one?
The IUPAC name of 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one (CID 166389612) is 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one.
What is the SMILES notation for 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one?
The canonical SMILES for 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one is C=C(Cl)CCC(=O)N1CC(C)(C)Oc2ccccc21.
What is the InChIKey of 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one?
The InChIKey is PCIYDBDBCLWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-11(16)8-9-14(18)17-10-15(2,3)19-13-7-5-4-6-12(13)17/h4-7H,1,8-10H2,2-3H3.
What are the key properties of 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one?
4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one has a molecular weight of 279.77 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one is sourced from PubChem (CID 166389612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).