6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile

C20H13IN2O — CID 137416012

IUPAC6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile
SMILESCc1ccc(N(I)c2cccc3c2oc2c(C#N)cccc23)cc1
InChIInChI=1S/C20H13IN2O/c1-13-8-10-15(11-9-13)23(21)18-7-3-6-17-16-5-2-4-14(12-22)19(16)24-20(17)18/h2-11H,1H3
InChIKeyCEXVLEGKVQAPNW-UHFFFAOYSA-N
MW424.24 g/mol
LogP6.25
Rot. Bonds2

About 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile

6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile (PubChem CID 137416012) has the molecular formula C20H13IN2O and a molecular weight of 424.24 g/mol. Its IUPAC name is 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile
PubChem CID137416012
Molecular FormulaC20H13IN2O
Molecular Weight424.24 g/mol
Exact Mass424.01
IUPAC Name6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile
SMILESCc1ccc(N(I)c2cccc3c2oc2c(C#N)cccc23)cc1
InChIInChI=1S/C20H13IN2O/c1-13-8-10-15(11-9-13)23(21)18-7-3-6-17-16-5-2-4-14(12-22)19(16)24-20(17)18/h2-11H,1H3
InChIKeyCEXVLEGKVQAPNW-UHFFFAOYSA-N
XLogP6.25
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.24
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile
CID 137416092
6-cyclohexyl-N-iodo-N-(4-methylphenyl)dibenzofuran-4-amine
CID 166813401
6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile
CID 137416461
6-[N-methyl-2-(trifluoromethyl)anilino]dibenzofuran-4-carbonitrile
CID 134527975
N-iodo-6-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]dibenzofuran-4-amine
CID 137416728
8-methyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
CID 170251109
N-(2,4-dimethylphenyl)-6-fluoro-N-iododibenzofuran-4-amine
CID 137417021
N-methyl-N-(4-methylphenyl)-6-propan-2-yldibenzofuran-4-amine
CID 138456794
6-(N-[7'-(N-(6-cyanodibenzofuran-4-yl)-3,5-difluoroanilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl]-3,5-difluoroanilino)dibenzofuran-4-carbonitrile
CID 153110788
2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile
CID 163583021
8-methyl-6-quinolin-2-yldibenzofuran-4-carbonitrile
CID 170251498
N-iodo-6-propan-2-yl-N-(2-propan-2-ylphenyl)dibenzofuran-4-amine
CID 137416612

Frequently Asked Questions

What is the IUPAC name of 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile?
The IUPAC name of 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile (CID 137416012) is 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile?
The canonical SMILES for 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile is Cc1ccc(N(I)c2cccc3c2oc2c(C#N)cccc23)cc1.
What is the InChIKey of 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile?
The InChIKey is CEXVLEGKVQAPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13IN2O/c1-13-8-10-15(11-9-13)23(21)18-7-3-6-17-16-5-2-4-14(12-22)19(16)24-20(17)18/h2-11H,1H3.
What are the key properties of 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile?
6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile has a molecular weight of 424.24 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 137416012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).