N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride

C9H16Cl3N3O2 — CID 175115663

IUPACN'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2.3ClH/c10-5-6-11-7-8-3-1-2-4-9(8)12(13)14;;;/h1-4,11H,5-7,10H2;3*1H
InChIKeyIVLUYZMXAIMXFS-UHFFFAOYSA-N
MW304.60 g/mol
LogP1.91
Rot. Bonds5

About N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride

N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride (PubChem CID 175115663) has the molecular formula C9H16Cl3N3O2 and a molecular weight of 304.60 g/mol. Its IUPAC name is N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
PubChem CID175115663
Molecular FormulaC9H16Cl3N3O2
Molecular Weight304.60 g/mol
Exact Mass303.03
IUPAC NameN'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2.3ClH/c10-5-6-11-7-8-3-1-2-4-9(8)12(13)14;;;/h1-4,11H,5-7,10H2;3*1H
InChIKeyIVLUYZMXAIMXFS-UHFFFAOYSA-N
XLogP1.91
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.60
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride?
The IUPAC name of N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride (CID 175115663) is N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride.
What is the SMILES notation for N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride?
The canonical SMILES for N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride is Cl.Cl.Cl.NCCNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride?
The InChIKey is IVLUYZMXAIMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2.3ClH/c10-5-6-11-7-8-3-1-2-4-9(8)12(13)14;;;/h1-4,11H,5-7,10H2;3*1H.
What are the key properties of N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride?
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride has a molecular weight of 304.60 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride is sourced from PubChem (CID 175115663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).