2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile

C15H18N2O2 — CID 114291491

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H18N2O2/c1-3-15(2,11-16)14(18)17-8-9-19-13-7-5-4-6-12(13)10-17/h4-7H,3,8-10H2,1-2H3
InChIKeyZEHBUJKYWPRERY-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.35
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile

2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile (PubChem CID 114291491) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile
PubChem CID114291491
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H18N2O2/c1-3-15(2,11-16)14(18)17-8-9-19-13-7-5-4-6-12(13)10-17/h4-7H,3,8-10H2,1-2H3
InChIKeyZEHBUJKYWPRERY-UHFFFAOYSA-N
XLogP2.35
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 63190674
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
CID 63193160
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 114291464
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
CID 61151051
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
N'-propyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 55160028
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile (CID 114291491) is 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile is CCC(C)(C#N)C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile?
The InChIKey is ZEHBUJKYWPRERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-15(2,11-16)14(18)17-8-9-19-13-7-5-4-6-12(13)10-17/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile?
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile has a molecular weight of 258.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile is sourced from PubChem (CID 114291491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).