6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione

C18H16BrNO3 — CID 16720173

IUPAC6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione
SMILESCCCCc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C18H16BrNO3/c1-2-3-4-12-5-8-14(9-6-12)20-17(21)15-11-13(19)7-10-16(15)23-18(20)22/h5-11H,2-4H2,1H3
InChIKeyPKBNTRSRFPKONT-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.05
Rot. Bonds4

About 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione

6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione (PubChem CID 16720173) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione
PubChem CID16720173
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione
SMILESCCCCc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C18H16BrNO3/c1-2-3-4-12-5-8-14(9-6-12)20-17(21)15-11-13(19)7-10-16(15)23-18(20)22/h5-11H,2-4H2,1H3
InChIKeyPKBNTRSRFPKONT-UHFFFAOYSA-N
XLogP4.05
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione?
The IUPAC name of 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione (CID 16720173) is 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione.
What is the SMILES notation for 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione?
The canonical SMILES for 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione is CCCCc1ccc(-n2c(=O)oc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione?
The InChIKey is PKBNTRSRFPKONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-2-3-4-12-5-8-14(9-6-12)20-17(21)15-11-13(19)7-10-16(15)23-18(20)22/h5-11H,2-4H2,1H3.
What are the key properties of 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione?
6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione has a molecular weight of 374.23 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-butylphenyl)-1,3-benzoxazine-2,4-dione is sourced from PubChem (CID 16720173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).