N-benzyl-3-nitropyridin-2-amine

C12H11N3O2 — CID 2823575

IUPACN-benzyl-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCc1ccccc1
InChIInChI=1S/C12H11N3O2/c16-15(17)11-7-4-8-13-12(11)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)
InChIKeyRBBKTZWUWVAWBV-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.60
Rot. Bonds4

About N-benzyl-3-nitropyridin-2-amine

N-benzyl-3-nitropyridin-2-amine (PubChem CID 2823575) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is N-benzyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-3-nitropyridin-2-amine
PubChem CID2823575
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC NameN-benzyl-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCc1ccccc1
InChIInChI=1S/C12H11N3O2/c16-15(17)11-7-4-8-13-12(11)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)
InChIKeyRBBKTZWUWVAWBV-UHFFFAOYSA-N
XLogP2.60
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.60
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-benzyl-3-nitropyridin-2-amine?
The IUPAC name of N-benzyl-3-nitropyridin-2-amine (CID 2823575) is N-benzyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-benzyl-3-nitropyridin-2-amine?
The canonical SMILES for N-benzyl-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-nitropyridin-2-amine?
The InChIKey is RBBKTZWUWVAWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-15(17)11-7-4-8-13-12(11)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14).
What are the key properties of N-benzyl-3-nitropyridin-2-amine?
N-benzyl-3-nitropyridin-2-amine has a molecular weight of 229.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-nitropyridin-2-amine is sourced from PubChem (CID 2823575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).