2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile

C16H13ClN2O — CID 22752475

IUPAC2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile
SMILESCC1(c2ccc(Cl)cc2)Oc2ccccc2NC1C#N
InChIInChI=1S/C16H13ClN2O/c1-16(11-6-8-12(17)9-7-11)15(10-18)19-13-4-2-3-5-14(13)20-16/h2-9,15,19H,1H3
InChIKeyZCSQFJORGAVROP-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.95
Rot. Bonds1

About 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile

2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile (PubChem CID 22752475) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile
PubChem CID22752475
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile
SMILESCC1(c2ccc(Cl)cc2)Oc2ccccc2NC1C#N
InChIInChI=1S/C16H13ClN2O/c1-16(11-6-8-12(17)9-7-11)15(10-18)19-13-4-2-3-5-14(13)20-16/h2-9,15,19H,1H3
InChIKeyZCSQFJORGAVROP-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile (CID 22752475) is 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile is CC1(c2ccc(Cl)cc2)Oc2ccccc2NC1C#N.
What is the InChIKey of 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile?
The InChIKey is ZCSQFJORGAVROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-16(11-6-8-12(17)9-7-11)15(10-18)19-13-4-2-3-5-14(13)20-16/h2-9,15,19H,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile?
2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile has a molecular weight of 284.75 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile is sourced from PubChem (CID 22752475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).