4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile

C11H8INO — CID 130038705

IUPAC4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile
SMILESN#Cc1cc(I)c2c(c1)C(=O)CCC2
InChIInChI=1S/C11H8INO/c12-10-5-7(6-13)4-9-8(10)2-1-3-11(9)14/h4-5H,1-3H2
InChIKeyYDRUYIXSAMJKSU-UHFFFAOYSA-N
MW297.09 g/mol
LogP2.68
Rot. Bonds

About 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile

4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile (PubChem CID 130038705) has the molecular formula C11H8INO and a molecular weight of 297.09 g/mol. Its IUPAC name is 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile
PubChem CID130038705
Molecular FormulaC11H8INO
Molecular Weight297.09 g/mol
Exact Mass296.97
IUPAC Name4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile
SMILESN#Cc1cc(I)c2c(c1)C(=O)CCC2
InChIInChI=1S/C11H8INO/c12-10-5-7(6-13)4-9-8(10)2-1-3-11(9)14/h4-5H,1-3H2
InChIKeyYDRUYIXSAMJKSU-UHFFFAOYSA-N
XLogP2.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.09
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile?
The IUPAC name of 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile (CID 130038705) is 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile.
What is the SMILES notation for 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile?
The canonical SMILES for 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile is N#Cc1cc(I)c2c(c1)C(=O)CCC2.
What is the InChIKey of 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile?
The InChIKey is YDRUYIXSAMJKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO/c12-10-5-7(6-13)4-9-8(10)2-1-3-11(9)14/h4-5H,1-3H2.
What are the key properties of 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile?
4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile has a molecular weight of 297.09 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile is sourced from PubChem (CID 130038705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).