1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene

C12H14INO3 — CID 10497821

IUPAC1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
SMILESCC(C)(C)/C(=C\I)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14INO3/c1-12(2,3)11(8-13)17-10-6-4-9(5-7-10)14(15)16/h4-8H,1-3H3/b11-8+
InChIKeyGNUJRBKJNVZXII-DHZHZOJOSA-N
MW347.15 g/mol
LogP4.30
Rot. Bonds3

About 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene

1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene (PubChem CID 10497821) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
PubChem CID10497821
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Name1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
SMILESCC(C)(C)/C(=C\I)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14INO3/c1-12(2,3)11(8-13)17-10-6-4-9(5-7-10)14(15)16/h4-8H,1-3H3/b11-8+
InChIKeyGNUJRBKJNVZXII-DHZHZOJOSA-N
XLogP4.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium (4-nitrophenyl) carbonate
CID 172808838
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene?
The IUPAC name of 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene (CID 10497821) is 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene?
The canonical SMILES for 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene is CC(C)(C)/C(=C\I)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene?
The InChIKey is GNUJRBKJNVZXII-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14INO3/c1-12(2,3)11(8-13)17-10-6-4-9(5-7-10)14(15)16/h4-8H,1-3H3/b11-8+.
What are the key properties of 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene?
1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene has a molecular weight of 347.15 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene is sourced from PubChem (CID 10497821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).