2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile

C12H12I2N2O2 — CID 76590305

IUPAC2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile
SMILESCOc1cc(I)c(OC(C#N)=CN(C)C)cc1I
InChIInChI=1S/C12H12I2N2O2/c1-16(2)7-8(6-15)18-12-5-9(13)11(17-3)4-10(12)14/h4-5,7H,1-3H3
InChIKeyPOXGZZSFSTZEBE-UHFFFAOYSA-N
MW470.05 g/mol
LogP3.21
Rot. Bonds4

About 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile

2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 76590305) has the molecular formula C12H12I2N2O2 and a molecular weight of 470.05 g/mol. Its IUPAC name is 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile
PubChem CID76590305
Molecular FormulaC12H12I2N2O2
Molecular Weight470.05 g/mol
Exact Mass469.90
IUPAC Name2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile
SMILESCOc1cc(I)c(OC(C#N)=CN(C)C)cc1I
InChIInChI=1S/C12H12I2N2O2/c1-16(2)7-8(6-15)18-12-5-9(13)11(17-3)4-10(12)14/h4-5,7H,1-3H3
InChIKeyPOXGZZSFSTZEBE-UHFFFAOYSA-N
XLogP3.21
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.05
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-iodo-4,5-dimethoxyphenyl) acetate
CID 171366364
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
4-iodo-2,5-dimethoxyphenol
CID 10850321
2-amino-5-iodo-4-methoxybenzonitrile
CID 163342952
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
(Z)-2-cyano-N-(2,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enamide
CID 20849753
2-amino-5-iodo-4-methoxybenzaldehyde
CID 121473317
4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
CID 168543006
(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
CID 59598621
1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile
CID 158897966
(4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968493

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile (CID 76590305) is 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile is COc1cc(I)c(OC(C#N)=CN(C)C)cc1I.
What is the InChIKey of 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is POXGZZSFSTZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12I2N2O2/c1-16(2)7-8(6-15)18-12-5-9(13)11(17-3)4-10(12)14/h4-5,7H,1-3H3.
What are the key properties of 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile?
2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 470.05 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 76590305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).