6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione

C12H12ClNO3 — CID 18803117

IUPAC6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione
SMILESCC(C)Cn1c(=O)oc(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)17-12(14)16/h3-5,7H,6H2,1-2H3
InChIKeyMREZPRIAOLSDAT-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.26
Rot. Bonds2

About 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione

6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione (PubChem CID 18803117) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione
PubChem CID18803117
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione
SMILESCC(C)Cn1c(=O)oc(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)17-12(14)16/h3-5,7H,6H2,1-2H3
InChIKeyMREZPRIAOLSDAT-UHFFFAOYSA-N
XLogP2.26
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione (CID 18803117) is 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione is CC(C)Cn1c(=O)oc(=O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione?
The InChIKey is MREZPRIAOLSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)17-12(14)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione?
6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione has a molecular weight of 253.69 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).