5-acetyl-3-iodo-2-nitrobenzonitrile

C9H5IN2O3 — CID 131308132

IUPAC5-acetyl-3-iodo-2-nitrobenzonitrile
SMILESCC(=O)c1cc(I)c([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C9H5IN2O3/c1-5(13)6-2-7(4-11)9(12(14)15)8(10)3-6/h2-3H,1H3
InChIKeyQWHVECNDSOVNSX-UHFFFAOYSA-N
MW316.05 g/mol
LogP2.27
Rot. Bonds2

About 5-acetyl-3-iodo-2-nitrobenzonitrile

5-acetyl-3-iodo-2-nitrobenzonitrile (PubChem CID 131308132) has the molecular formula C9H5IN2O3 and a molecular weight of 316.05 g/mol. Its IUPAC name is 5-acetyl-3-iodo-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-acetyl-3-iodo-2-nitrobenzonitrile
PubChem CID131308132
Molecular FormulaC9H5IN2O3
Molecular Weight316.05 g/mol
Exact Mass315.93
IUPAC Name5-acetyl-3-iodo-2-nitrobenzonitrile
SMILESCC(=O)c1cc(I)c([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C9H5IN2O3/c1-5(13)6-2-7(4-11)9(12(14)15)8(10)3-6/h2-3H,1H3
InChIKeyQWHVECNDSOVNSX-UHFFFAOYSA-N
XLogP2.27
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
4-acetyl-2-iodo-6-methylbenzonitrile
CID 171025349
3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
CID 131327033
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
CID 171007181
3-iodo-5-methoxy-4-nitrobenzamide
CID 171011941
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-iodo-2-nitrobenzonitrile?
The IUPAC name of 5-acetyl-3-iodo-2-nitrobenzonitrile (CID 131308132) is 5-acetyl-3-iodo-2-nitrobenzonitrile.
What is the SMILES notation for 5-acetyl-3-iodo-2-nitrobenzonitrile?
The canonical SMILES for 5-acetyl-3-iodo-2-nitrobenzonitrile is CC(=O)c1cc(I)c([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-acetyl-3-iodo-2-nitrobenzonitrile?
The InChIKey is QWHVECNDSOVNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2O3/c1-5(13)6-2-7(4-11)9(12(14)15)8(10)3-6/h2-3H,1H3.
What are the key properties of 5-acetyl-3-iodo-2-nitrobenzonitrile?
5-acetyl-3-iodo-2-nitrobenzonitrile has a molecular weight of 316.05 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-iodo-2-nitrobenzonitrile is sourced from PubChem (CID 131308132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).