2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile

C11H7IN2O — CID 21208866

IUPAC2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)cc1I
InChIInChI=1S/C11H7IN2O/c1-15-11-3-2-8(5-10(11)12)4-9(6-13)7-14/h2-5H,1H3
InChIKeyMURGOXKQJNBHOC-UHFFFAOYSA-N
MW310.09 g/mol
LogP2.73
Rot. Bonds2

About 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile

2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile (PubChem CID 21208866) has the molecular formula C11H7IN2O and a molecular weight of 310.09 g/mol. Its IUPAC name is 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
PubChem CID21208866
Molecular FormulaC11H7IN2O
Molecular Weight310.09 g/mol
Exact Mass309.96
IUPAC Name2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)cc1I
InChIInChI=1S/C11H7IN2O/c1-15-11-3-2-8(5-10(11)12)4-9(6-13)7-14/h2-5H,1H3
InChIKeyMURGOXKQJNBHOC-UHFFFAOYSA-N
XLogP2.73
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
CID 89208236
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
CID 49311619
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19211686
2-iodo-1-methoxy-4-[(E)-2-methoxyethenyl]benzene
CID 155006658
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
CID 24813706

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile (CID 21208866) is 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile is COc1ccc(C=C(C#N)C#N)cc1I.
What is the InChIKey of 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile?
The InChIKey is MURGOXKQJNBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7IN2O/c1-15-11-3-2-8(5-10(11)12)4-9(6-13)7-14/h2-5H,1H3.
What are the key properties of 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile?
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile has a molecular weight of 310.09 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 21208866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).