2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile

C11H10N2O — CID 83752827

IUPAC2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile
SMILESC=C(C#N)N1CCOc2ccccc21
InChIInChI=1S/C11H10N2O/c1-9(8-12)13-6-7-14-11-5-3-2-4-10(11)13/h2-5H,1,6-7H2
InChIKeyZOIRAQNVZXAPJD-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.92
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile

2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile (PubChem CID 83752827) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile
PubChem CID83752827
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile
SMILESC=C(C#N)N1CCOc2ccccc21
InChIInChI=1S/C11H10N2O/c1-9(8-12)13-6-7-14-11-5-3-2-4-10(11)13/h2-5H,1,6-7H2
InChIKeyZOIRAQNVZXAPJD-UHFFFAOYSA-N
XLogP1.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 134094787
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 31921669
2,3-dihydro-1,4-benzoxazin-4-yl-(3-methylfuran-2-yl)methanone
CID 47182100
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
CID 62876977
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
2,3-dihydro-1,4-benzoxazin-4-yl(naphthalen-1-yl)methanone
CID 46299935
ethane;4-methyl-2,3-dihydro-1,4-benzoxazine
CID 142222866
(2-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 63109754
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile (CID 83752827) is 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile is C=C(C#N)N1CCOc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile?
The InChIKey is ZOIRAQNVZXAPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-9(8-12)13-6-7-14-11-5-3-2-4-10(11)13/h2-5H,1,6-7H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile?
2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile has a molecular weight of 186.21 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-enenitrile is sourced from PubChem (CID 83752827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).