N,N'-bis(2-nitrophenyl)pentane-1,5-diamine

C17H20N4O4 — CID 86062096

IUPACN,N'-bis(2-nitrophenyl)pentane-1,5-diamine
SMILESO=[N+]([O-])c1ccccc1NCCCCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c22-20(23)16-10-4-2-8-14(16)18-12-6-1-7-13-19-15-9-3-5-11-17(15)21(24)25/h2-5,8-11,18-19H,1,6-7,12-13H2
InChIKeyKGASBOUCMTWWPF-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.20
Rot. Bonds10

About N,N'-bis(2-nitrophenyl)pentane-1,5-diamine

N,N'-bis(2-nitrophenyl)pentane-1,5-diamine (PubChem CID 86062096) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N,N'-bis(2-nitrophenyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis(2-nitrophenyl)pentane-1,5-diamine
PubChem CID86062096
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN,N'-bis(2-nitrophenyl)pentane-1,5-diamine
SMILESO=[N+]([O-])c1ccccc1NCCCCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c22-20(23)16-10-4-2-8-14(16)18-12-6-1-7-13-19-15-9-3-5-11-17(15)21(24)25/h2-5,8-11,18-19H,1,6-7,12-13H2
InChIKeyKGASBOUCMTWWPF-UHFFFAOYSA-N
XLogP4.20
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-nitrophenyl)pentane-1,5-diamine?
The IUPAC name of N,N'-bis(2-nitrophenyl)pentane-1,5-diamine (CID 86062096) is N,N'-bis(2-nitrophenyl)pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis(2-nitrophenyl)pentane-1,5-diamine?
The canonical SMILES for N,N'-bis(2-nitrophenyl)pentane-1,5-diamine is O=[N+]([O-])c1ccccc1NCCCCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-nitrophenyl)pentane-1,5-diamine?
The InChIKey is KGASBOUCMTWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-20(23)16-10-4-2-8-14(16)18-12-6-1-7-13-19-15-9-3-5-11-17(15)21(24)25/h2-5,8-11,18-19H,1,6-7,12-13H2.
What are the key properties of N,N'-bis(2-nitrophenyl)pentane-1,5-diamine?
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine has a molecular weight of 344.37 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-nitrophenyl)pentane-1,5-diamine is sourced from PubChem (CID 86062096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).