2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide

C14H16BrN3O2 — CID 71975079

IUPAC2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide
SMILESCc1cc2c(cc1Br)N(CC(=O)NCC#N)CC(C)O2
InChIInChI=1S/C14H16BrN3O2/c1-9-5-13-12(6-11(9)15)18(7-10(2)20-13)8-14(19)17-4-3-16/h5-6,10H,4,7-8H2,1-2H3,(H,17,19)
InChIKeyQOCJYQZBWXYTRK-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.98
Rot. Bonds3

About 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide

2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide (PubChem CID 71975079) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide
PubChem CID71975079
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide
SMILESCc1cc2c(cc1Br)N(CC(=O)NCC#N)CC(C)O2
InChIInChI=1S/C14H16BrN3O2/c1-9-5-13-12(6-11(9)15)18(7-10(2)20-13)8-14(19)17-4-3-16/h5-6,10H,4,7-8H2,1-2H3,(H,17,19)
InChIKeyQOCJYQZBWXYTRK-UHFFFAOYSA-N
XLogP1.98
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide (CID 71975079) is 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide is Cc1cc2c(cc1Br)N(CC(=O)NCC#N)CC(C)O2.
What is the InChIKey of 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide?
The InChIKey is QOCJYQZBWXYTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-9-5-13-12(6-11(9)15)18(7-10(2)20-13)8-14(19)17-4-3-16/h5-6,10H,4,7-8H2,1-2H3,(H,17,19).
What are the key properties of 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide?
2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide has a molecular weight of 338.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 71975079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).