2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one

C16H19N2O2+ — CID 123228405

IUPAC2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one
SMILESCc1nc2cc(C=CC3CC[NH2+]CC3)ccc2c(=O)o1
InChIInChI=1S/C16H18N2O2/c1-11-18-15-10-13(4-5-14(15)16(19)20-11)3-2-12-6-8-17-9-7-12/h2-5,10,12,17H,6-9H2,1H3/p+1
InChIKeyPGPHZFQKVCOVMM-UHFFFAOYSA-O
MW271.34 g/mol
LogP1.48
Rot. Bonds2

About 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one

2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one (PubChem CID 123228405) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one
PubChem CID123228405
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one
SMILESCc1nc2cc(C=CC3CC[NH2+]CC3)ccc2c(=O)o1
InChIInChI=1S/C16H18N2O2/c1-11-18-15-10-13(4-5-14(15)16(19)20-11)3-2-12-6-8-17-9-7-12/h2-5,10,12,17H,6-9H2,1H3/p+1
InChIKeyPGPHZFQKVCOVMM-UHFFFAOYSA-O
XLogP1.48
TPSA59.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one
CID 140650573
2-methyl-7-[(E)-2-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]-3,1-benzoxazin-4-one
CID 71516751
2-methyl-6-(2-methyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one
CID 541118
5-[(E)-2-cyclopropylethenyl]-2-methyl-1,3-benzothiazole
CID 102481837
4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride
CID 86730529
2-methylpyrido[2,3-g][3,1]benzoxazin-4-one
CID 141167289
3-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 169481951
2-(2-cyclopentylethenyl)-9H-carbazole
CID 76760450
2-(trideuteriomethyl)-3,1-benzoxazin-4-one
CID 71312753
2-methylbenzotriazole;2-methyl-3,1-benzoxazin-4-one;2,4,6-trimethyl-1,3,5-triazine
CID 160778652
6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 53329596
8-chloro-2-methyl-3,1-benzoxazin-4-one
CID 18444255

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one (CID 123228405) is 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one is Cc1nc2cc(C=CC3CC[NH2+]CC3)ccc2c(=O)o1.
What is the InChIKey of 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one?
The InChIKey is PGPHZFQKVCOVMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O2/c1-11-18-15-10-13(4-5-14(15)16(19)20-11)3-2-12-6-8-17-9-7-12/h2-5,10,12,17H,6-9H2,1H3/p+1.
What are the key properties of 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one?
2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one has a molecular weight of 271.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 123228405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).