2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile

C15H17N3O2 — CID 10730817

IUPAC2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile
SMILESCC1(C)CN(N2CCCC2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C15H17N3O2/c1-15(2)10-18(17-7-3-4-14(17)19)12-8-11(9-16)5-6-13(12)20-15/h5-6,8H,3-4,7,10H2,1-2H3
InChIKeyJZNTYADLPAJGIA-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.07
Rot. Bonds1

About 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile

2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile (PubChem CID 10730817) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile
PubChem CID10730817
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile
SMILESCC1(C)CN(N2CCCC2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C15H17N3O2/c1-15(2)10-18(17-7-3-4-14(17)19)12-8-11(9-16)5-6-13(12)20-15/h5-6,8H,3-4,7,10H2,1-2H3
InChIKeyJZNTYADLPAJGIA-UHFFFAOYSA-N
XLogP2.07
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile (CID 10730817) is 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile is CC1(C)CN(N2CCCC2=O)c2cc(C#N)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile?
The InChIKey is JZNTYADLPAJGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2)10-18(17-7-3-4-14(17)19)12-8-11(9-16)5-6-13(12)20-15/h5-6,8H,3-4,7,10H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile?
2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 10730817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).