7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile

C19H17ClIN — CID 58197710

IUPAC7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2I)CCc2ccccc2CC1
InChIInChI=1S/C19H17ClIN/c20-17-6-5-16(18(21)11-17)12-19(13-22)9-7-14-3-1-2-4-15(14)8-10-19/h1-6,11H,7-10,12H2
InChIKeyRBFQTBROEUGPQZ-UHFFFAOYSA-N
MW421.71 g/mol
LogP5.58
Rot. Bonds2

About 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile

7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile (PubChem CID 58197710) has the molecular formula C19H17ClIN and a molecular weight of 421.71 g/mol. Its IUPAC name is 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile.

Molecular Properties

Compound Name7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile
PubChem CID58197710
Molecular FormulaC19H17ClIN
Molecular Weight421.71 g/mol
Exact Mass421.01
IUPAC Name7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2I)CCc2ccccc2CC1
InChIInChI=1S/C19H17ClIN/c20-17-6-5-16(18(21)11-17)12-19(13-22)9-7-14-3-1-2-4-15(14)8-10-19/h1-6,11H,7-10,12H2
InChIKeyRBFQTBROEUGPQZ-UHFFFAOYSA-N
XLogP5.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile?
The IUPAC name of 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile (CID 58197710) is 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile.
What is the SMILES notation for 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile?
The canonical SMILES for 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile is N#CC1(Cc2ccc(Cl)cc2I)CCc2ccccc2CC1.
What is the InChIKey of 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile?
The InChIKey is RBFQTBROEUGPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClIN/c20-17-6-5-16(18(21)11-17)12-19(13-22)9-7-14-3-1-2-4-15(14)8-10-19/h1-6,11H,7-10,12H2.
What are the key properties of 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile?
7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile has a molecular weight of 421.71 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile is sourced from PubChem (CID 58197710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).