4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile

C11H10IN3O3 — CID 103067122

IUPAC4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
SMILESC=C(CN)COc1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10IN3O3/c1-7(4-13)6-18-11-9(12)2-8(5-14)3-10(11)15(16)17/h2-3H,1,4,6,13H2
InChIKeyWYHZJJRRSLPRDG-UHFFFAOYSA-N
MW359.12 g/mol
LogP1.96
Rot. Bonds5

About 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile

4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile (PubChem CID 103067122) has the molecular formula C11H10IN3O3 and a molecular weight of 359.12 g/mol. Its IUPAC name is 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
PubChem CID103067122
Molecular FormulaC11H10IN3O3
Molecular Weight359.12 g/mol
Exact Mass358.98
IUPAC Name4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
SMILESC=C(CN)COc1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10IN3O3/c1-7(4-13)6-18-11-9(12)2-8(5-14)3-10(11)15(16)17/h2-3H,1,4,6,13H2
InChIKeyWYHZJJRRSLPRDG-UHFFFAOYSA-N
XLogP1.96
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 107391696
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 66472748
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile
CID 66334744
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile
CID 80880257
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 94401559
4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile
CID 83153705

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile?
The IUPAC name of 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile (CID 103067122) is 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile is C=C(CN)COc1c(I)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile?
The InChIKey is WYHZJJRRSLPRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O3/c1-7(4-13)6-18-11-9(12)2-8(5-14)3-10(11)15(16)17/h2-3H,1,4,6,13H2.
What are the key properties of 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile?
4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile has a molecular weight of 359.12 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 103067122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).