pyridin-1-ium-1-yl N-carbamoylcarbamate

C7H8N3O3+ — CID 21400932

IUPACpyridin-1-ium-1-yl N-carbamoylcarbamate
SMILESNC(=O)NC(=O)O[n+]1ccccc1
InChIInChI=1S/C7H7N3O3/c8-6(11)9-7(12)13-10-4-2-1-3-5-10/h1-5H,(H2-,8,9,11,12)/p+1
InChIKeyQSUVAFWRKBJXIS-UHFFFAOYSA-O
MW182.16 g/mol
LogP-0.81
Rot. Bonds1

About pyridin-1-ium-1-yl N-carbamoylcarbamate

pyridin-1-ium-1-yl N-carbamoylcarbamate (PubChem CID 21400932) has the molecular formula C7H8N3O3+ and a molecular weight of 182.16 g/mol. Its IUPAC name is pyridin-1-ium-1-yl N-carbamoylcarbamate.

Molecular Properties

Compound Namepyridin-1-ium-1-yl N-carbamoylcarbamate
PubChem CID21400932
Molecular FormulaC7H8N3O3+
Molecular Weight182.16 g/mol
Exact Mass182.06
IUPAC Namepyridin-1-ium-1-yl N-carbamoylcarbamate
SMILESNC(=O)NC(=O)O[n+]1ccccc1
InChIInChI=1S/C7H7N3O3/c8-6(11)9-7(12)13-10-4-2-1-3-5-10/h1-5H,(H2-,8,9,11,12)/p+1
InChIKeyQSUVAFWRKBJXIS-UHFFFAOYSA-O
XLogP-0.81
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-pyridin-1-ium-1-ylacetamide
CID 87815999
pyridin-1-ium-1-yl N,N-dimethylcarbamate
CID 4073854
(carbamoylamino) N-carbamoylcarbamate
CID 57474139
tert-butyl pyridin-1-ium-1-yl carbonate
CID 58571672
2-phenylethyl N-carbamoylcarbamate
CID 3027882
phenyl pyridin-1-ium-1-yl carbonate
CID 58609450
1-phenylethyl N-carbamoylcarbamate
CID 3027881
carbamoylcarbamic acid;carbamoylurea
CID 15920414
CID 118590953
CID 118590953
pyridin-1-ium-1-carboxamide iodide
CID 22402685
ethylsulfanyl N-carbamoylcarbamate
CID 87478497
pyridin-1-ium-1-ylmethyl N-methylcarbamate
CID 90020475

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-yl N-carbamoylcarbamate?
The IUPAC name of pyridin-1-ium-1-yl N-carbamoylcarbamate (CID 21400932) is pyridin-1-ium-1-yl N-carbamoylcarbamate.
What is the SMILES notation for pyridin-1-ium-1-yl N-carbamoylcarbamate?
The canonical SMILES for pyridin-1-ium-1-yl N-carbamoylcarbamate is NC(=O)NC(=O)O[n+]1ccccc1.
What is the InChIKey of pyridin-1-ium-1-yl N-carbamoylcarbamate?
The InChIKey is QSUVAFWRKBJXIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7N3O3/c8-6(11)9-7(12)13-10-4-2-1-3-5-10/h1-5H,(H2-,8,9,11,12)/p+1.
What are the key properties of pyridin-1-ium-1-yl N-carbamoylcarbamate?
pyridin-1-ium-1-yl N-carbamoylcarbamate has a molecular weight of 182.16 g/mol, XLogP of -0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl N-carbamoylcarbamate is sourced from PubChem (CID 21400932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).