4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile

C16H13N3O2 — CID 63885393

IUPAC4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile
SMILESCC1Oc2ccccc2N(Cc2ccnc(C#N)c2)C1=O
InChIInChI=1S/C16H13N3O2/c1-11-16(20)19(14-4-2-3-5-15(14)21-11)10-12-6-7-18-13(8-12)9-17/h2-8,11H,10H2,1H3
InChIKeyOYBOETWKJAQGFC-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.27
Rot. Bonds2

About 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile

4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile (PubChem CID 63885393) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile
PubChem CID63885393
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile
SMILESCC1Oc2ccccc2N(Cc2ccnc(C#N)c2)C1=O
InChIInChI=1S/C16H13N3O2/c1-11-16(20)19(14-4-2-3-5-15(14)21-11)10-12-6-7-18-13(8-12)9-17/h2-8,11H,10H2,1H3
InChIKeyOYBOETWKJAQGFC-UHFFFAOYSA-N
XLogP2.27
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile (CID 63885393) is 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile is CC1Oc2ccccc2N(Cc2ccnc(C#N)c2)C1=O.
What is the InChIKey of 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is OYBOETWKJAQGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11-16(20)19(14-4-2-3-5-15(14)21-11)10-12-6-7-18-13(8-12)9-17/h2-8,11H,10H2,1H3.
What are the key properties of 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile?
4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63885393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).