2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride

C12H18ClN5O3 — CID 120704609

IUPAC2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCNCC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.Cl
InChIInChI=1S/C12H17N5O3.ClH/c1-13-7-12(18)16-5-4-9(8-16)15-11-3-2-10(6-14-11)17(19)20;/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,14,15);1H
InChIKeyJAVYHTCXNYRQGO-UHFFFAOYSA-N
MW315.76 g/mol
LogP0.64
Rot. Bonds5

About 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride

2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 120704609) has the molecular formula C12H18ClN5O3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID120704609
Molecular FormulaC12H18ClN5O3
Molecular Weight315.76 g/mol
Exact Mass315.11
IUPAC Name2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCNCC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.Cl
InChIInChI=1S/C12H17N5O3.ClH/c1-13-7-12(18)16-5-4-9(8-16)15-11-3-2-10(6-14-11)17(19)20;/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,14,15);1H
InChIKeyJAVYHTCXNYRQGO-UHFFFAOYSA-N
XLogP0.64
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119890640
2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 119890665
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120670408
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 95772893
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 120670409
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890619
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 120800868
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
N-(2-fluorophenyl)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxamide
CID 67293608
[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119890597
morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride
CID 119890658
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride (CID 120704609) is 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride is CNCC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.Cl.
What is the InChIKey of 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is JAVYHTCXNYRQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3.ClH/c1-13-7-12(18)16-5-4-9(8-16)15-11-3-2-10(6-14-11)17(19)20;/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,14,15);1H.
What are the key properties of 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride?
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120704609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).