2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine

C12H14N4O2 — CID 70500566

IUPAC2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine
SMILESCn1cccc1CC(N)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H14N4O2/c1-15-6-2-3-9(15)7-11(13)12-5-4-10(8-14-12)16(17)18/h2-6,8,11H,7,13H2,1H3
InChIKeyWRPWUMBJAUIYTM-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.57
Rot. Bonds4

About 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine

2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine (PubChem CID 70500566) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine
PubChem CID70500566
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine
SMILESCn1cccc1CC(N)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H14N4O2/c1-15-6-2-3-9(15)7-11(13)12-5-4-10(8-14-12)16(17)18/h2-6,8,11H,7,13H2,1H3
InChIKeyWRPWUMBJAUIYTM-UHFFFAOYSA-N
XLogP1.57
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.57
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-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine?
The IUPAC name of 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine (CID 70500566) is 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine.
What is the SMILES notation for 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine?
The canonical SMILES for 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine is Cn1cccc1CC(N)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine?
The InChIKey is WRPWUMBJAUIYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-15-6-2-3-9(15)7-11(13)12-5-4-10(8-14-12)16(17)18/h2-6,8,11H,7,13H2,1H3.
What are the key properties of 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine?
2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine has a molecular weight of 246.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-2-yl)-1-(5-nitro-2-pyridinyl)ethanamine is sourced from PubChem (CID 70500566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).