ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate

C15H16N3O2+ — CID 135460029

IUPACethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate
SMILESCCOC(=O)NC(=N[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-2-20-15(19)16-14(13-9-5-3-6-10-13)17-18-11-7-4-8-12-18/h3-12H,2H2,1H3/p+1
InChIKeyPNHDONHHCCILCH-UHFFFAOYSA-O
MW270.31 g/mol
LogP1.93
Rot. Bonds3

About ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate

ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate (PubChem CID 135460029) has the molecular formula C15H16N3O2+ and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate
PubChem CID135460029
Molecular FormulaC15H16N3O2+
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Nameethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate
SMILESCCOC(=O)NC(=N[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-2-20-15(19)16-14(13-9-5-3-6-10-13)17-18-11-7-4-8-12-18/h3-12H,2H2,1H3/p+1
InChIKeyPNHDONHHCCILCH-UHFFFAOYSA-O
XLogP1.93
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate?
The IUPAC name of ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate (CID 135460029) is ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate.
What is the SMILES notation for ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate?
The canonical SMILES for ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate is CCOC(=O)NC(=N[n+]1ccccc1)c1ccccc1.
What is the InChIKey of ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate?
The InChIKey is PNHDONHHCCILCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O2/c1-2-20-15(19)16-14(13-9-5-3-6-10-13)17-18-11-7-4-8-12-18/h3-12H,2H2,1H3/p+1.
What are the key properties of ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate?
ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate has a molecular weight of 270.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(C-phenyl-N-pyridin-1-ium-1-ylcarbonimidoyl)carbamate is sourced from PubChem (CID 135460029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).