2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline

C14H14BrN3O2 — CID 133345689

IUPAC2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline
SMILESCc1ccc(CCNc2ccc([N+](=O)[O-])cc2Br)cn1
InChIInChI=1S/C14H14BrN3O2/c1-10-2-3-11(9-17-10)6-7-16-14-5-4-12(18(19)20)8-13(14)15/h2-5,8-9,16H,6-7H2,1H3
InChIKeyXCFGEXLEGKBNQA-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.72
Rot. Bonds5

About 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline

2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline (PubChem CID 133345689) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline
PubChem CID133345689
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline
SMILESCc1ccc(CCNc2ccc([N+](=O)[O-])cc2Br)cn1
InChIInChI=1S/C14H14BrN3O2/c1-10-2-3-11(9-17-10)6-7-16-14-5-4-12(18(19)20)8-13(14)15/h2-5,8-9,16H,6-7H2,1H3
InChIKeyXCFGEXLEGKBNQA-UHFFFAOYSA-N
XLogP3.72
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline (CID 133345689) is 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline is Cc1ccc(CCNc2ccc([N+](=O)[O-])cc2Br)cn1.
What is the InChIKey of 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline?
The InChIKey is XCFGEXLEGKBNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-10-2-3-11(9-17-10)6-7-16-14-5-4-12(18(19)20)8-13(14)15/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline?
2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline has a molecular weight of 336.19 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline is sourced from PubChem (CID 133345689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).