4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile

C13H16IN3O4 — CID 66334744

IUPAC4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile
SMILESCCNCC(C)(O)COc1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16IN3O4/c1-3-16-7-13(2,18)8-21-12-10(14)4-9(6-15)5-11(12)17(19)20/h4-5,16,18H,3,7-8H2,1-2H3
InChIKeySMQKDFKJIXIMHK-UHFFFAOYSA-N
MW405.19 g/mol
LogP1.81
Rot. Bonds7

About 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile

4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile (PubChem CID 66334744) has the molecular formula C13H16IN3O4 and a molecular weight of 405.19 g/mol. Its IUPAC name is 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile
PubChem CID66334744
Molecular FormulaC13H16IN3O4
Molecular Weight405.19 g/mol
Exact Mass405.02
IUPAC Name4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile
SMILESCCNCC(C)(O)COc1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16IN3O4/c1-3-16-7-13(2,18)8-21-12-10(14)4-9(6-15)5-11(12)17(19)20/h4-5,16,18H,3,7-8H2,1-2H3
InChIKeySMQKDFKJIXIMHK-UHFFFAOYSA-N
XLogP1.81
TPSA108.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
CID 103067122
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134
4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 66472748
4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 107391696
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
1-(ethylamino)-3-(4-iodophenoxy)-2-methylpropan-2-ol
CID 66335040
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
1-(2,6-dimethylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 66335778

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile?
The IUPAC name of 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile (CID 66334744) is 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile?
The canonical SMILES for 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile is CCNCC(C)(O)COc1c(I)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile?
The InChIKey is SMQKDFKJIXIMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O4/c1-3-16-7-13(2,18)8-21-12-10(14)4-9(6-15)5-11(12)17(19)20/h4-5,16,18H,3,7-8H2,1-2H3.
What are the key properties of 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile?
4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile has a molecular weight of 405.19 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 66334744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).