2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine

C12H18IN3O2 — CID 80704672

IUPAC2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H18IN3O2/c1-2-3-4-9(8-14)15-12-6-5-10(16(17)18)7-11(12)13/h5-7,9,15H,2-4,8,14H2,1H3
InChIKeyJWRHANFFDYLCSL-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.13
Rot. Bonds7

About 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine

2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine (PubChem CID 80704672) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
PubChem CID80704672
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H18IN3O2/c1-2-3-4-9(8-14)15-12-6-5-10(16(17)18)7-11(12)13/h5-7,9,15H,2-4,8,14H2,1H3
InChIKeyJWRHANFFDYLCSL-UHFFFAOYSA-N
XLogP3.13
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine?
The IUPAC name of 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine (CID 80704672) is 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine.
What is the SMILES notation for 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine?
The canonical SMILES for 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine is CCCCC(CN)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine?
The InChIKey is JWRHANFFDYLCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-2-3-4-9(8-14)15-12-6-5-10(16(17)18)7-11(12)13/h5-7,9,15H,2-4,8,14H2,1H3.
What are the key properties of 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine?
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine has a molecular weight of 363.20 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine is sourced from PubChem (CID 80704672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).