2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride

C13H20ClN5O3 — CID 10019491

IUPAC2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.O=C(CNCCNc1ccc([N+](=O)[O-])cn1)N1CCCC1
InChIInChI=1S/C13H19N5O3.ClH/c19-13(17-7-1-2-8-17)10-14-5-6-15-12-4-3-11(9-16-12)18(20)21;/h3-4,9,14H,1-2,5-8,10H2,(H,15,16);1H
InChIKeyNRQOMTVPGDUBOW-UHFFFAOYSA-N
MW329.79 g/mol
LogP1.04
Rot. Bonds7

About 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride

2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 10019491) has the molecular formula C13H20ClN5O3 and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID10019491
Molecular FormulaC13H20ClN5O3
Molecular Weight329.79 g/mol
Exact Mass329.13
IUPAC Name2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.O=C(CNCCNc1ccc([N+](=O)[O-])cn1)N1CCCC1
InChIInChI=1S/C13H19N5O3.ClH/c19-13(17-7-1-2-8-17)10-14-5-6-15-12-4-3-11(9-16-12)18(20)21;/h3-4,9,14H,1-2,5-8,10H2,(H,15,16);1H
InChIKeyNRQOMTVPGDUBOW-UHFFFAOYSA-N
XLogP1.04
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;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-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 119890665
5-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899460
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609
N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
CID 47282818
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
N-(2-aminoethyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 39161951
tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
CID 47038402

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride (CID 10019491) is 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride is Cl.O=C(CNCCNc1ccc([N+](=O)[O-])cn1)N1CCCC1.
What is the InChIKey of 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is NRQOMTVPGDUBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3.ClH/c19-13(17-7-1-2-8-17)10-14-5-6-15-12-4-3-11(9-16-12)18(20)21;/h3-4,9,14H,1-2,5-8,10H2,(H,15,16);1H.
What are the key properties of 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride?
2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 10019491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).