8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide

C14H20BrNO — CID 167713518

IUPAC8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide
SMILESC=CCc1cccc2c1OC[NH+](CCC)C2.[Br-]
InChIInChI=1S/C14H19NO.BrH/c1-3-6-12-7-5-8-13-10-15(9-4-2)11-16-14(12)13;/h3,5,7-8H,1,4,6,9-11H2,2H3;1H
InChIKeyZKMRDEVHGOMGQD-UHFFFAOYSA-N
MW298.22 g/mol
LogP-1.44
Rot. Bonds4

About 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide

8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide (PubChem CID 167713518) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide.

Molecular Properties

Compound Name8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide
PubChem CID167713518
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide
SMILESC=CCc1cccc2c1OC[NH+](CCC)C2.[Br-]
InChIInChI=1S/C14H19NO.BrH/c1-3-6-12-7-5-8-13-10-15(9-4-2)11-16-14(12)13;/h3,5,7-8H,1,4,6,9-11H2,2H3;1H
InChIKeyZKMRDEVHGOMGQD-UHFFFAOYSA-N
XLogP-1.44
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide?
The IUPAC name of 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide (CID 167713518) is 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide.
What is the SMILES notation for 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide?
The canonical SMILES for 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide is C=CCc1cccc2c1OC[NH+](CCC)C2.[Br-].
What is the InChIKey of 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide?
The InChIKey is ZKMRDEVHGOMGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.BrH/c1-3-6-12-7-5-8-13-10-15(9-4-2)11-16-14(12)13;/h3,5,7-8H,1,4,6,9-11H2,2H3;1H.
What are the key properties of 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide?
8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide has a molecular weight of 298.22 g/mol, XLogP of -1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enyl-3-propyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium bromide is sourced from PubChem (CID 167713518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).