N-(3-methylphenyl)-5-nitropyridin-2-amine

C12H11N3O2 — CID 2849231

IUPACN-(3-methylphenyl)-5-nitropyridin-2-amine
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C12H11N3O2/c1-9-3-2-4-10(7-9)14-12-6-5-11(8-13-12)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyNPVNREXWYAALLF-UHFFFAOYSA-N
MW229.24 g/mol
LogP3.04
Rot. Bonds3

About N-(3-methylphenyl)-5-nitropyridin-2-amine

N-(3-methylphenyl)-5-nitropyridin-2-amine (PubChem CID 2849231) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-nitropyridin-2-amine
PubChem CID2849231
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC NameN-(3-methylphenyl)-5-nitropyridin-2-amine
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C12H11N3O2/c1-9-3-2-4-10(7-9)14-12-6-5-11(8-13-12)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyNPVNREXWYAALLF-UHFFFAOYSA-N
XLogP3.04
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 53.04
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 N-(3-methylphenyl)-5-nitropyridin-2-amine?
The IUPAC name of N-(3-methylphenyl)-5-nitropyridin-2-amine (CID 2849231) is N-(3-methylphenyl)-5-nitropyridin-2-amine.
What is the SMILES notation for N-(3-methylphenyl)-5-nitropyridin-2-amine?
The canonical SMILES for N-(3-methylphenyl)-5-nitropyridin-2-amine is Cc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1.
What is the InChIKey of N-(3-methylphenyl)-5-nitropyridin-2-amine?
The InChIKey is NPVNREXWYAALLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-9-3-2-4-10(7-9)14-12-6-5-11(8-13-12)15(16)17/h2-8H,1H3,(H,13,14).
What are the key properties of N-(3-methylphenyl)-5-nitropyridin-2-amine?
N-(3-methylphenyl)-5-nitropyridin-2-amine has a molecular weight of 229.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-nitropyridin-2-amine is sourced from PubChem (CID 2849231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).