N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine

C10H14IN3O2 — CID 66082684

IUPACN-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
SMILESCCNCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14IN3O2/c1-2-12-5-6-13-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3
InChIKeyKNLJLZBFKAPBOV-UHFFFAOYSA-N
MW335.15 g/mol
LogP2.22
Rot. Bonds6

About N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine

N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 66082684) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
PubChem CID66082684
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC NameN-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
SMILESCCNCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14IN3O2/c1-2-12-5-6-13-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3
InChIKeyKNLJLZBFKAPBOV-UHFFFAOYSA-N
XLogP2.22
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine (CID 66082684) is N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine is CCNCCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is KNLJLZBFKAPBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-2-12-5-6-13-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3.
What are the key properties of N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine?
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 335.15 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 66082684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).