N'-(2-nitrophenyl)propane-1,3-diamine

C9H13N3O2 — CID 3581192

IUPACN'-(2-nitrophenyl)propane-1,3-diamine
SMILESNCCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
InChIKeyGVGDDEYVTBKACE-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.36
Rot. Bonds5

About N'-(2-nitrophenyl)propane-1,3-diamine

N'-(2-nitrophenyl)propane-1,3-diamine (PubChem CID 3581192) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is N'-(2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-nitrophenyl)propane-1,3-diamine
PubChem CID3581192
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC NameN'-(2-nitrophenyl)propane-1,3-diamine
SMILESNCCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
InChIKeyGVGDDEYVTBKACE-UHFFFAOYSA-N
XLogP1.36
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of N'-(2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N'-(2-nitrophenyl)propane-1,3-diamine (CID 3581192) is N'-(2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-nitrophenyl)propane-1,3-diamine is NCCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-(2-nitrophenyl)propane-1,3-diamine?
The InChIKey is GVGDDEYVTBKACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2.
What are the key properties of N'-(2-nitrophenyl)propane-1,3-diamine?
N'-(2-nitrophenyl)propane-1,3-diamine has a molecular weight of 195.22 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 3581192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).