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

C16H19N2O2+ — CID 140650573

IUPAC2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one
SMILESCc1nc2cc(/C=C/C3CC[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/b3-2+
InChIKeyPGPHZFQKVCOVMM-NSCUHMNNSA-O
MW271.34 g/mol
LogP1.48
Rot. Bonds2

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

2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one (PubChem CID 140650573) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one
PubChem CID140650573
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one
SMILESCc1nc2cc(/C=C/C3CC[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/b3-2+
InChIKeyPGPHZFQKVCOVMM-NSCUHMNNSA-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one (CID 140650573) is 2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one is Cc1nc2cc(/C=C/C3CC[NH2+]CC3)ccc2c(=O)o1.
What is the InChIKey of 2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one?
The InChIKey is PGPHZFQKVCOVMM-NSCUHMNNSA-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/b3-2+.
What are the key properties of 2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one?
2-methyl-7-[(E)-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-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 140650573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).