2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one

C12H13ClN2O2 — CID 72702548

IUPAC2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one
SMILESCC(C)(C)Nc1nc2cccc(Cl)c2c(=O)o1
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)15-11-14-8-6-4-5-7(13)9(8)10(16)17-11/h4-6H,1-3H3,(H,14,15)
InChIKeyDFXNTIMGKFQVMY-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.05
Rot. Bonds1

About 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one

2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one (PubChem CID 72702548) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one
PubChem CID72702548
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one
SMILESCC(C)(C)Nc1nc2cccc(Cl)c2c(=O)o1
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)15-11-14-8-6-4-5-7(13)9(8)10(16)17-11/h4-6H,1-3H3,(H,14,15)
InChIKeyDFXNTIMGKFQVMY-UHFFFAOYSA-N
XLogP3.05
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one?
The IUPAC name of 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one (CID 72702548) is 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one is CC(C)(C)Nc1nc2cccc(Cl)c2c(=O)o1.
What is the InChIKey of 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one?
The InChIKey is DFXNTIMGKFQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2,3)15-11-14-8-6-4-5-7(13)9(8)10(16)17-11/h4-6H,1-3H3,(H,14,15).
What are the key properties of 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one?
2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one has a molecular weight of 252.70 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-5-chloro-3,1-benzoxazin-4-one is sourced from PubChem (CID 72702548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).