4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile

C14H11IN4O2 — CID 90894747

IUPAC4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile
SMILESN#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2CN[C@@H]3C2)cc1I
InChIInChI=1S/C14H11IN4O2/c15-10-3-8(2-1-7(10)5-16)19-13(20)12-11-4-9(6-17-11)18(12)14(19)21/h1-3,9,11,17,20H,4,6H2/t9-,11-/m1/s1
InChIKeyBCLVKGRXBGOLOE-MWLCHTKSSA-N
MW394.17 g/mol
LogP1.41
Rot. Bonds1

About 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile

4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile (PubChem CID 90894747) has the molecular formula C14H11IN4O2 and a molecular weight of 394.17 g/mol. Its IUPAC name is 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile
PubChem CID90894747
Molecular FormulaC14H11IN4O2
Molecular Weight394.17 g/mol
Exact Mass393.99
IUPAC Name4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile
SMILESN#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2CN[C@@H]3C2)cc1I
InChIInChI=1S/C14H11IN4O2/c15-10-3-8(2-1-7(10)5-16)19-13(20)12-11-4-9(6-17-11)18(12)14(19)21/h1-3,9,11,17,20H,4,6H2/t9-,11-/m1/s1
InChIKeyBCLVKGRXBGOLOE-MWLCHTKSSA-N
XLogP1.41
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 90777854
4-[(1S,7S)-8-(3,3-dimethylbutanoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91180342
4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
CID 91090272
4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
CID 91377358
4-[(1S,7S)-5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91091832
4-[(3aR,5S)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
CID 71156518
(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599016
(2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91467217
2,4-diiodobenzonitrile
CID 11199048
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
2-chloro-4-[(1S,7S)-5-hydroxy-8-(2-methylpropanoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91436872
2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
CID 91088762

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile?
The IUPAC name of 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile (CID 90894747) is 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile?
The canonical SMILES for 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile is N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2CN[C@@H]3C2)cc1I.
What is the InChIKey of 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile?
The InChIKey is BCLVKGRXBGOLOE-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H11IN4O2/c15-10-3-8(2-1-7(10)5-16)19-13(20)12-11-4-9(6-17-11)18(12)14(19)21/h1-3,9,11,17,20H,4,6H2/t9-,11-/m1/s1.
What are the key properties of 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile?
4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile has a molecular weight of 394.17 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile is sourced from PubChem (CID 90894747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).