3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine

C12H16ClNO — CID 46192450

IUPAC3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine
SMILESCCCCN1COc2ccc(Cl)cc2C1
InChIInChI=1S/C12H16ClNO/c1-2-3-6-14-8-10-7-11(13)4-5-12(10)15-9-14/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyVDWOSNJIIDEZPZ-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.29
Rot. Bonds3

About 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine

3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine (PubChem CID 46192450) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine
PubChem CID46192450
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine
SMILESCCCCN1COc2ccc(Cl)cc2C1
InChIInChI=1S/C12H16ClNO/c1-2-3-6-14-8-10-7-11(13)4-5-12(10)15-9-14/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyVDWOSNJIIDEZPZ-UHFFFAOYSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine (CID 46192450) is 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine is CCCCN1COc2ccc(Cl)cc2C1.
What is the InChIKey of 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine?
The InChIKey is VDWOSNJIIDEZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-2-3-6-14-8-10-7-11(13)4-5-12(10)15-9-14/h4-5,7H,2-3,6,8-9H2,1H3.
What are the key properties of 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine?
3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine has a molecular weight of 225.72 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-chloro-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 46192450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).