2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride

C8H10ClN3O4 — CID 3017561

IUPAC2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
SMILESCl.O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C8H9N3O4.ClH/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14;/h1-3,6H,4-5H2,(H,10,12);1H
InChIKeyJAOVSCYJFMHGEJ-UHFFFAOYSA-N
MW247.64 g/mol
LogP0.44
Rot. Bonds5

About 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride

2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride (PubChem CID 3017561) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride.

Molecular Properties

Compound Name2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
PubChem CID3017561
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Name2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
SMILESCl.O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C8H9N3O4.ClH/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14;/h1-3,6H,4-5H2,(H,10,12);1H
InChIKeyJAOVSCYJFMHGEJ-UHFFFAOYSA-N
XLogP0.44
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate
CID 11558535
dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate
CID 175674745
ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium
CID 155697782
2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate
CID 175674738
2-benzamidoethyl nitrate
CID 10536408
N-[2-(4-nitrophenyl)ethyl]pyridine-3-carboxamide
CID 110294457
4-(pyridine-3-carbonylamino)butanoate
CID 4586549
N-[2-(3,5-difluorophenoxy)ethyl]pyridine-3-carboxamide
CID 110481998
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-pent-4-ynylpyridine-3-carboxamide
CID 103709101
prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate
CID 108570449
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride?
The IUPAC name of 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride (CID 3017561) is 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride.
What is the SMILES notation for 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride?
The canonical SMILES for 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride is Cl.O=C(NCCO[N+](=O)[O-])c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride?
The InChIKey is JAOVSCYJFMHGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4.ClH/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14;/h1-3,6H,4-5H2,(H,10,12);1H.
What are the key properties of 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride?
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride has a molecular weight of 247.64 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride is sourced from PubChem (CID 3017561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).