3-amino-5-iodo-4-pent-3-ynoxybenzonitrile

C12H11IN2O — CID 104803947

IUPAC3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
SMILESCC#CCCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C12H11IN2O/c1-2-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15/h6-7H,4-5,15H2,1H3
InChIKeyYWZGESNIHWISQT-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.54
Rot. Bonds3

About 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile

3-amino-5-iodo-4-pent-3-ynoxybenzonitrile (PubChem CID 104803947) has the molecular formula C12H11IN2O and a molecular weight of 326.14 g/mol. Its IUPAC name is 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
PubChem CID104803947
Molecular FormulaC12H11IN2O
Molecular Weight326.14 g/mol
Exact Mass325.99
IUPAC Name3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
SMILESCC#CCCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C12H11IN2O/c1-2-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15/h6-7H,4-5,15H2,1H3
InChIKeyYWZGESNIHWISQT-UHFFFAOYSA-N
XLogP2.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
CID 103408891
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
CID 63950297
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
CID 106721677
3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 102999353
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241
3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile
CID 83063135
ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
CID 83037606
3-pent-3-ynoxybenzonitrile
CID 104743889

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile?
The IUPAC name of 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile (CID 104803947) is 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile is CC#CCCOc1c(N)cc(C#N)cc1I.
What is the InChIKey of 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile?
The InChIKey is YWZGESNIHWISQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O/c1-2-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15/h6-7H,4-5,15H2,1H3.
What are the key properties of 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile?
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile has a molecular weight of 326.14 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-pent-3-ynoxybenzonitrile is sourced from PubChem (CID 104803947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).