(2-carbamoylpyridin-1-ium-1-yl) carbamate

C7H8N3O3+ — CID 67575892

IUPAC(2-carbamoylpyridin-1-ium-1-yl) carbamate
SMILESNC(=O)O[n+]1ccccc1C(N)=O
InChIInChI=1S/C7H7N3O3/c8-6(11)5-3-1-2-4-10(5)13-7(9)12/h1-4H,(H3-,8,9,11,12)/p+1
InChIKeyKBUUXBUKALGKDV-UHFFFAOYSA-O
MW182.16 g/mol
LogP-1.42
Rot. Bonds2

About (2-carbamoylpyridin-1-ium-1-yl) carbamate

(2-carbamoylpyridin-1-ium-1-yl) carbamate (PubChem CID 67575892) has the molecular formula C7H8N3O3+ and a molecular weight of 182.16 g/mol. Its IUPAC name is (2-carbamoylpyridin-1-ium-1-yl) carbamate.

Molecular Properties

Compound Name(2-carbamoylpyridin-1-ium-1-yl) carbamate
PubChem CID67575892
Molecular FormulaC7H8N3O3+
Molecular Weight182.16 g/mol
Exact Mass182.06
IUPAC Name(2-carbamoylpyridin-1-ium-1-yl) carbamate
SMILESNC(=O)O[n+]1ccccc1C(N)=O
InChIInChI=1S/C7H7N3O3/c8-6(11)5-3-1-2-4-10(5)13-7(9)12/h1-4H,(H3-,8,9,11,12)/p+1
InChIKeyKBUUXBUKALGKDV-UHFFFAOYSA-O
XLogP-1.42
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 5-1.42
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

2-carbamoylpyridin-1-ium-1-sulfonate
CID 172727911
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
1-(1-ethoxypyridin-1-ium-2-yl)-2-fluoroethanone
CID 139778032
1-(1-ethoxypyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one
CID 139777999
(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
CID 139778107
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
(Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate
CID 177410670
1-methoxypyridin-1-ium-2-ol
CID 90783098
[2-(carbamoyloxymethyl)phenyl]methyl carbamate
CID 23175354
phenylmercury;urea
CID 70460318
benzamide;hydron
CID 68819060

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylpyridin-1-ium-1-yl) carbamate?
The IUPAC name of (2-carbamoylpyridin-1-ium-1-yl) carbamate (CID 67575892) is (2-carbamoylpyridin-1-ium-1-yl) carbamate.
What is the SMILES notation for (2-carbamoylpyridin-1-ium-1-yl) carbamate?
The canonical SMILES for (2-carbamoylpyridin-1-ium-1-yl) carbamate is NC(=O)O[n+]1ccccc1C(N)=O.
What is the InChIKey of (2-carbamoylpyridin-1-ium-1-yl) carbamate?
The InChIKey is KBUUXBUKALGKDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7N3O3/c8-6(11)5-3-1-2-4-10(5)13-7(9)12/h1-4H,(H3-,8,9,11,12)/p+1.
What are the key properties of (2-carbamoylpyridin-1-ium-1-yl) carbamate?
(2-carbamoylpyridin-1-ium-1-yl) carbamate has a molecular weight of 182.16 g/mol, XLogP of -1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylpyridin-1-ium-1-yl) carbamate is sourced from PubChem (CID 67575892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).