1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene

C11H15INO5P — CID 71580000

IUPAC1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene
SMILESCCP(=O)(OCCCI)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15INO5P/c1-2-19(16,17-9-3-8-12)18-11-6-4-10(5-7-11)13(14)15/h4-7H,2-3,8-9H2,1H3
InChIKeyDNINMIUBOJWHTH-UHFFFAOYSA-N
MW399.12 g/mol
LogP4.03
Rot. Bonds8

About 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene

1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene (PubChem CID 71580000) has the molecular formula C11H15INO5P and a molecular weight of 399.12 g/mol. Its IUPAC name is 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene
PubChem CID71580000
Molecular FormulaC11H15INO5P
Molecular Weight399.12 g/mol
Exact Mass398.97
IUPAC Name1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene
SMILESCCP(=O)(OCCCI)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15INO5P/c1-2-19(16,17-9-3-8-12)18-11-6-4-10(5-7-11)13(14)15/h4-7H,2-3,8-9H2,1H3
InChIKeyDNINMIUBOJWHTH-UHFFFAOYSA-N
XLogP4.03
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.12
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Related Compounds

1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
1-[ethyl(2-fluoroethoxy)phosphoryl]oxy-4-nitrobenzene
CID 71579906
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
didecyl (4-nitrophenyl) phosphate
CID 71347067
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
(4-nitrophenyl) phosphate
CID 4686862
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
CID 24806191
N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine
CID 24887656
ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 23412936

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene?
The IUPAC name of 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene (CID 71580000) is 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene.
What is the SMILES notation for 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene?
The canonical SMILES for 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene is CCP(=O)(OCCCI)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene?
The InChIKey is DNINMIUBOJWHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15INO5P/c1-2-19(16,17-9-3-8-12)18-11-6-4-10(5-7-11)13(14)15/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene?
1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene has a molecular weight of 399.12 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene is sourced from PubChem (CID 71580000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).