2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile

C10H9BrN2O — CID 84634836

IUPAC2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
SMILESN#CCC1COc2ccc(Br)cc2N1
InChIInChI=1S/C10H9BrN2O/c11-7-1-2-10-9(5-7)13-8(3-4-12)6-14-10/h1-2,5,8,13H,3,6H2
InChIKeyZVUKQEKRYKIRIR-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.54
Rot. Bonds1

About 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile

2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile (PubChem CID 84634836) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
PubChem CID84634836
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
SMILESN#CCC1COc2ccc(Br)cc2N1
InChIInChI=1S/C10H9BrN2O/c11-7-1-2-10-9(5-7)13-8(3-4-12)6-14-10/h1-2,5,8,13H,3,6H2
InChIKeyZVUKQEKRYKIRIR-UHFFFAOYSA-N
XLogP2.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
CID 84620166
(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94977042
6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116837330
(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 125486624
6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837282
3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 116837297
2-(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
CID 84618680
6-bromo-3-(3,4-dimethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837284
6-bromo-3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837314
(6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84623706
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 117046660
3-[(2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanenitrile
CID 144958472

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile (CID 84634836) is 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile is N#CCC1COc2ccc(Br)cc2N1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
The InChIKey is ZVUKQEKRYKIRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-7-1-2-10-9(5-7)13-8(3-4-12)6-14-10/h1-2,5,8,13H,3,6H2.
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile?
2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile has a molecular weight of 253.10 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile is sourced from PubChem (CID 84634836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).