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

C12H12ClNO3 — CID 18803118

IUPAC1-butyl-6-chloro-3,1-benzoxazine-2,4-dione
SMILESCCCCn1c(=O)oc(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)17-12(14)16/h4-5,7H,2-3,6H2,1H3
InChIKeyFRNAGSPFYNSRBH-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.41
Rot. Bonds3

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

1-butyl-6-chloro-3,1-benzoxazine-2,4-dione (PubChem CID 18803118) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-chloro-3,1-benzoxazine-2,4-dione
PubChem CID18803118
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name1-butyl-6-chloro-3,1-benzoxazine-2,4-dione
SMILESCCCCn1c(=O)oc(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)17-12(14)16/h4-5,7H,2-3,6H2,1H3
InChIKeyFRNAGSPFYNSRBH-UHFFFAOYSA-N
XLogP2.41
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione (CID 18803118) is 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione is CCCCn1c(=O)oc(=O)c2cc(Cl)ccc21.
What is the InChIKey of 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione?
The InChIKey is FRNAGSPFYNSRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)17-12(14)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione?
1-butyl-6-chloro-3,1-benzoxazine-2,4-dione has a molecular weight of 253.69 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-chloro-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).