1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione

C17H22BrNO3 — CID 88773695

IUPAC1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione
SMILESCCCCc1ccc2c(c1)c(=O)oc(=O)n2CCCCCBr
InChIInChI=1S/C17H22BrNO3/c1-2-3-7-13-8-9-15-14(12-13)16(20)22-17(21)19(15)11-6-4-5-10-18/h8-9,12H,2-7,10-11H2,1H3
InChIKeyYNAFDPOZQKYSGP-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.86
Rot. Bonds8

About 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione

1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione (PubChem CID 88773695) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione
PubChem CID88773695
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione
SMILESCCCCc1ccc2c(c1)c(=O)oc(=O)n2CCCCCBr
InChIInChI=1S/C17H22BrNO3/c1-2-3-7-13-8-9-15-14(12-13)16(20)22-17(21)19(15)11-6-4-5-10-18/h8-9,12H,2-7,10-11H2,1H3
InChIKeyYNAFDPOZQKYSGP-UHFFFAOYSA-N
XLogP3.86
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione (CID 88773695) is 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione is CCCCc1ccc2c(c1)c(=O)oc(=O)n2CCCCCBr.
What is the InChIKey of 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione?
The InChIKey is YNAFDPOZQKYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-2-3-7-13-8-9-15-14(12-13)16(20)22-17(21)19(15)11-6-4-5-10-18/h8-9,12H,2-7,10-11H2,1H3.
What are the key properties of 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione?
1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione has a molecular weight of 368.27 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 88773695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).