5-acetyl-2-chloro-4-nitrobenzonitrile

C9H5ClN2O3 — CID 171005197

IUPAC5-acetyl-2-chloro-4-nitrobenzonitrile
SMILESCC(=O)c1cc(C#N)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O3/c1-5(13)7-2-6(4-11)8(10)3-9(7)12(14)15/h2-3H,1H3
InChIKeyPOEJBZQBIPQERP-UHFFFAOYSA-N
MW224.60 g/mol
LogP2.32
Rot. Bonds2

About 5-acetyl-2-chloro-4-nitrobenzonitrile

5-acetyl-2-chloro-4-nitrobenzonitrile (PubChem CID 171005197) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 5-acetyl-2-chloro-4-nitrobenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-chloro-4-nitrobenzonitrile
PubChem CID171005197
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name5-acetyl-2-chloro-4-nitrobenzonitrile
SMILESCC(=O)c1cc(C#N)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O3/c1-5(13)7-2-6(4-11)8(10)3-9(7)12(14)15/h2-3H,1H3
InChIKeyPOEJBZQBIPQERP-UHFFFAOYSA-N
XLogP2.32
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-chloro-4-nitrobenzonitrile?
The IUPAC name of 5-acetyl-2-chloro-4-nitrobenzonitrile (CID 171005197) is 5-acetyl-2-chloro-4-nitrobenzonitrile.
What is the SMILES notation for 5-acetyl-2-chloro-4-nitrobenzonitrile?
The canonical SMILES for 5-acetyl-2-chloro-4-nitrobenzonitrile is CC(=O)c1cc(C#N)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-acetyl-2-chloro-4-nitrobenzonitrile?
The InChIKey is POEJBZQBIPQERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c1-5(13)7-2-6(4-11)8(10)3-9(7)12(14)15/h2-3H,1H3.
What are the key properties of 5-acetyl-2-chloro-4-nitrobenzonitrile?
5-acetyl-2-chloro-4-nitrobenzonitrile has a molecular weight of 224.60 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-chloro-4-nitrobenzonitrile is sourced from PubChem (CID 171005197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).