1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol

C11H14INO3 — CID 66093104

IUPAC1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
SMILESCC(C)C(O)Cc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H14INO3/c1-7(2)11(14)5-8-3-4-9(13(15)16)6-10(8)12/h3-4,6-7,11,14H,5H2,1-2H3
InChIKeyQIYQBLNTNCCJJB-UHFFFAOYSA-N
MW335.14 g/mol
LogP2.76
Rot. Bonds4

About 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol

1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol (PubChem CID 66093104) has the molecular formula C11H14INO3 and a molecular weight of 335.14 g/mol. Its IUPAC name is 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
PubChem CID66093104
Molecular FormulaC11H14INO3
Molecular Weight335.14 g/mol
Exact Mass335.00
IUPAC Name1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
SMILESCC(C)C(O)Cc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H14INO3/c1-7(2)11(14)5-8-3-4-9(13(15)16)6-10(8)12/h3-4,6-7,11,14H,5H2,1-2H3
InChIKeyQIYQBLNTNCCJJB-UHFFFAOYSA-N
XLogP2.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66094339
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine
CID 66094544
N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
CID 66094131
tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326
2-(2-iodo-4-nitrophenyl)-1-phenylethanamine
CID 66092891
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
(2-iodo-5-nitrophenyl)methanol
CID 118269742

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol?
The IUPAC name of 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol (CID 66093104) is 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol.
What is the SMILES notation for 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol?
The canonical SMILES for 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol is CC(C)C(O)Cc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol?
The InChIKey is QIYQBLNTNCCJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3/c1-7(2)11(14)5-8-3-4-9(13(15)16)6-10(8)12/h3-4,6-7,11,14H,5H2,1-2H3.
What are the key properties of 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol?
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol has a molecular weight of 335.14 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 66093104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).