6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile

C16H11N3O2 — CID 126800502

IUPAC6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C=Cc2ccc3c(c2)NC(=O)CO3)nc1
InChIInChI=1S/C16H11N3O2/c17-8-12-2-5-13(18-9-12)4-1-11-3-6-15-14(7-11)19-16(20)10-21-15/h1-7,9H,10H2,(H,19,20)
InChIKeyHVZNHJKEJWRQFD-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.45
Rot. Bonds2

About 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile

6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile (PubChem CID 126800502) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile
PubChem CID126800502
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C=Cc2ccc3c(c2)NC(=O)CO3)nc1
InChIInChI=1S/C16H11N3O2/c17-8-12-2-5-13(18-9-12)4-1-11-3-6-15-14(7-11)19-16(20)10-21-15/h1-7,9H,10H2,(H,19,20)
InChIKeyHVZNHJKEJWRQFD-UHFFFAOYSA-N
XLogP2.45
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile (CID 126800502) is 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile is N#Cc1ccc(C=Cc2ccc3c(c2)NC(=O)CO3)nc1.
What is the InChIKey of 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile?
The InChIKey is HVZNHJKEJWRQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-8-12-2-5-13(18-9-12)4-1-11-3-6-15-14(7-11)19-16(20)10-21-15/h1-7,9H,10H2,(H,19,20).
What are the key properties of 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile?
6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126800502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).