N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine

C13H14N4O2 — CID 63120270

IUPACN'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
SMILESNC(CNc1ccc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C13H14N4O2/c14-12(10-4-2-1-3-5-10)9-16-13-7-6-11(8-15-13)17(18)19/h1-8,12H,9,14H2,(H,15,16)
InChIKeyVYESLGSSSDNAQW-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.10
Rot. Bonds5

About N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine

N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine (PubChem CID 63120270) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
PubChem CID63120270
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
SMILESNC(CNc1ccc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C13H14N4O2/c14-12(10-4-2-1-3-5-10)9-16-13-7-6-11(8-15-13)17(18)19/h1-8,12H,9,14H2,(H,15,16)
InChIKeyVYESLGSSSDNAQW-UHFFFAOYSA-N
XLogP2.10
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine (CID 63120270) is N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine is NC(CNc1ccc([N+](=O)[O-])cn1)c1ccccc1.
What is the InChIKey of N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine?
The InChIKey is VYESLGSSSDNAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-12(10-4-2-1-3-5-10)9-16-13-7-6-11(8-15-13)17(18)19/h1-8,12H,9,14H2,(H,15,16).
What are the key properties of N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine?
N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine has a molecular weight of 258.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 63120270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).