N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

C8H12ClN3O2 — CID 11148662

IUPACN'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H11N3O2.ClH/c9-5-6-10-7-1-3-8(4-2-7)11(12)13;/h1-4,10H,5-6,9H2;1H
InChIKeyPLQAZFVKRJWZCY-UHFFFAOYSA-N
MW217.66 g/mol
LogP1.39
Rot. Bonds4

About N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 11148662) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
PubChem CID11148662
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC NameN'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H11N3O2.ClH/c9-5-6-10-7-1-3-8(4-2-7)11(12)13;/h1-4,10H,5-6,9H2;1H
InChIKeyPLQAZFVKRJWZCY-UHFFFAOYSA-N
XLogP1.39
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 51.39
H-Bond Donors ≤ 52
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'}

Analyze N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 13271
CID 13271
CID 7483
CID 7483
CID 8407
CID 8407
CID 7691
CID 7691
CID 19318
CID 19318
CID 3581192
CID 3581192
CID 74270
CID 74270
CID 7491
CID 7491
CID 78637
CID 78637
CID 81049
CID 81049
CID 67115
CID 67115
CID 25417
CID 25417

Frequently Asked Questions

What is the IUPAC name of N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 11148662) is N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is Cl.NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is PLQAZFVKRJWZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2.ClH/c9-5-6-10-7-1-3-8(4-2-7)11(12)13;/h1-4,10H,5-6,9H2;1H.
What are the key properties of N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 217.66 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 11148662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).