2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate

C8H11N3O4 — CID 67080594

IUPAC2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate
SMILESNC(=O)C1=CC=CN(CCO[N+](=O)[O-])C1
InChIInChI=1S/C8H11N3O4/c9-8(12)7-2-1-3-10(6-7)4-5-15-11(13)14/h1-3H,4-6H2,(H2,9,12)
InChIKeyNTSJOYQEZOFLHK-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.56
Rot. Bonds5

About 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate

2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate (PubChem CID 67080594) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate
PubChem CID67080594
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate
SMILESNC(=O)C1=CC=CN(CCO[N+](=O)[O-])C1
InChIInChI=1S/C8H11N3O4/c9-8(12)7-2-1-3-10(6-7)4-5-15-11(13)14/h1-3H,4-6H2,(H2,9,12)
InChIKeyNTSJOYQEZOFLHK-UHFFFAOYSA-N
XLogP-0.56
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate?
The IUPAC name of 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate (CID 67080594) is 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate.
What is the SMILES notation for 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate?
The canonical SMILES for 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate is NC(=O)C1=CC=CN(CCO[N+](=O)[O-])C1.
What is the InChIKey of 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate?
The InChIKey is NTSJOYQEZOFLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c9-8(12)7-2-1-3-10(6-7)4-5-15-11(13)14/h1-3H,4-6H2,(H2,9,12).
What are the key properties of 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate?
2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate has a molecular weight of 213.19 g/mol, XLogP of -0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate is sourced from PubChem (CID 67080594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).