4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile

C16H14N4O2 — CID 19816907

IUPAC4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile
SMILESCC1(C)N=C(Nc2ncccc2O)c2cc(C#N)ccc2O1
InChIInChI=1S/C16H14N4O2/c1-16(2)20-14(19-15-12(21)4-3-7-18-15)11-8-10(9-17)5-6-13(11)22-16/h3-8,21H,1-2H3,(H,18,19,20)
InChIKeyDTODXXIAPRRAAI-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.65
Rot. Bonds1

About 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile

4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile (PubChem CID 19816907) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile
PubChem CID19816907
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile
SMILESCC1(C)N=C(Nc2ncccc2O)c2cc(C#N)ccc2O1
InChIInChI=1S/C16H14N4O2/c1-16(2)20-14(19-15-12(21)4-3-7-18-15)11-8-10(9-17)5-6-13(11)22-16/h3-8,21H,1-2H3,(H,18,19,20)
InChIKeyDTODXXIAPRRAAI-UHFFFAOYSA-N
XLogP2.65
TPSA90.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile?
The IUPAC name of 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile (CID 19816907) is 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile.
What is the SMILES notation for 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile?
The canonical SMILES for 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile is CC1(C)N=C(Nc2ncccc2O)c2cc(C#N)ccc2O1.
What is the InChIKey of 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile?
The InChIKey is DTODXXIAPRRAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-16(2)20-14(19-15-12(21)4-3-7-18-15)11-8-10(9-17)5-6-13(11)22-16/h3-8,21H,1-2H3,(H,18,19,20).
What are the key properties of 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile?
4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile is sourced from PubChem (CID 19816907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).