4-iodobutyl 4-nitrobenzoate

C11H12INO4 — CID 11416781

IUPAC4-iodobutyl 4-nitrobenzoate
SMILESO=C(OCCCCI)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12INO4/c12-7-1-2-8-17-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,1-2,7-8H2
InChIKeyHMNIPXZUWYFLBH-UHFFFAOYSA-N
MW349.12 g/mol
LogP2.97
Rot. Bonds6

About 4-iodobutyl 4-nitrobenzoate

4-iodobutyl 4-nitrobenzoate (PubChem CID 11416781) has the molecular formula C11H12INO4 and a molecular weight of 349.12 g/mol. Its IUPAC name is 4-iodobutyl 4-nitrobenzoate.

Molecular Properties

Compound Name4-iodobutyl 4-nitrobenzoate
PubChem CID11416781
Molecular FormulaC11H12INO4
Molecular Weight349.12 g/mol
Exact Mass348.98
IUPAC Name4-iodobutyl 4-nitrobenzoate
SMILESO=C(OCCCCI)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12INO4/c12-7-1-2-8-17-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,1-2,7-8H2
InChIKeyHMNIPXZUWYFLBH-UHFFFAOYSA-N
XLogP2.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.12
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
5,6-dihydroxyhexyl 4-nitrobenzoate
CID 66963504
[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate
CID 129017910
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
2-cyanoethyl 4-nitrobenzoate
CID 71397538
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
2-butoxyethyl 4-nitrobenzoate
CID 3018330
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116

Frequently Asked Questions

What is the IUPAC name of 4-iodobutyl 4-nitrobenzoate?
The IUPAC name of 4-iodobutyl 4-nitrobenzoate (CID 11416781) is 4-iodobutyl 4-nitrobenzoate.
What is the SMILES notation for 4-iodobutyl 4-nitrobenzoate?
The canonical SMILES for 4-iodobutyl 4-nitrobenzoate is O=C(OCCCCI)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-iodobutyl 4-nitrobenzoate?
The InChIKey is HMNIPXZUWYFLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO4/c12-7-1-2-8-17-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,1-2,7-8H2.
What are the key properties of 4-iodobutyl 4-nitrobenzoate?
4-iodobutyl 4-nitrobenzoate has a molecular weight of 349.12 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl 4-nitrobenzoate is sourced from PubChem (CID 11416781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).