4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

C10H10N2O — CID 43811105

IUPAC4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
SMILESCN1CCOc2cc(C#N)ccc21
InChIInChI=1S/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
InChIKeyMBNHXEGWTJIPMG-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.39
Rot. Bonds

About 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile (PubChem CID 43811105) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
PubChem CID43811105
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
SMILESCN1CCOc2cc(C#N)ccc21
InChIInChI=1S/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
InChIKeyMBNHXEGWTJIPMG-UHFFFAOYSA-N
XLogP1.39
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile (CID 43811105) is 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile.
What is the SMILES notation for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The canonical SMILES for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile is CN1CCOc2cc(C#N)ccc21.
What is the InChIKey of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The InChIKey is MBNHXEGWTJIPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile is sourced from PubChem (CID 43811105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).