8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione

C13H14ClNO3 — CID 18803585

IUPAC8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
SMILESCC(C)CCn1c(=O)oc(=O)c2cccc(Cl)c21
InChIInChI=1S/C13H14ClNO3/c1-8(2)6-7-15-11-9(4-3-5-10(11)14)12(16)18-13(15)17/h3-5,8H,6-7H2,1-2H3
InChIKeyHXNWAVZWENMVTQ-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.65
Rot. Bonds3

About 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione

8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione (PubChem CID 18803585) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
PubChem CID18803585
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
SMILESCC(C)CCn1c(=O)oc(=O)c2cccc(Cl)c21
InChIInChI=1S/C13H14ClNO3/c1-8(2)6-7-15-11-9(4-3-5-10(11)14)12(16)18-13(15)17/h3-5,8H,6-7H2,1-2H3
InChIKeyHXNWAVZWENMVTQ-UHFFFAOYSA-N
XLogP2.65
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The IUPAC name of 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione (CID 18803585) is 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione is CC(C)CCn1c(=O)oc(=O)c2cccc(Cl)c21.
What is the InChIKey of 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
The InChIKey is HXNWAVZWENMVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(2)6-7-15-11-9(4-3-5-10(11)14)12(16)18-13(15)17/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione?
8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione has a molecular weight of 267.71 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).