3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile

C11H12IN3O3 — CID 106840015

IUPAC3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
SMILESCNCC(C)Oc1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12IN3O3/c1-7(6-14-2)18-11-9(12)3-8(5-13)4-10(11)15(16)17/h3-4,7,14H,6H2,1-2H3
InChIKeyQOBVPRVONBBWKA-UHFFFAOYSA-N
MW361.14 g/mol
LogP2.06
Rot. Bonds5

About 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile

3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile (PubChem CID 106840015) has the molecular formula C11H12IN3O3 and a molecular weight of 361.14 g/mol. Its IUPAC name is 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
PubChem CID106840015
Molecular FormulaC11H12IN3O3
Molecular Weight361.14 g/mol
Exact Mass360.99
IUPAC Name3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
SMILESCNCC(C)Oc1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12IN3O3/c1-7(6-14-2)18-11-9(12)3-8(5-13)4-10(11)15(16)17/h3-4,7,14H,6H2,1-2H3
InChIKeyQOBVPRVONBBWKA-UHFFFAOYSA-N
XLogP2.06
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile
CID 66334744
N-methyl-2-(2-methyl-6-nitrophenoxy)propan-1-amine
CID 115554059
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
CID 103067122
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine
CID 103519802
4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 107391696
3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 94401559
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile?
The IUPAC name of 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile (CID 106840015) is 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile.
What is the SMILES notation for 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile?
The canonical SMILES for 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile is CNCC(C)Oc1c(I)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile?
The InChIKey is QOBVPRVONBBWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O3/c1-7(6-14-2)18-11-9(12)3-8(5-13)4-10(11)15(16)17/h3-4,7,14H,6H2,1-2H3.
What are the key properties of 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile?
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile has a molecular weight of 361.14 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile is sourced from PubChem (CID 106840015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).