5-acetyl-2-formyl-4-nitrobenzonitrile

C10H6N2O4 — CID 171018588

IUPAC5-acetyl-2-formyl-4-nitrobenzonitrile
SMILESCC(=O)c1cc(C#N)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O4/c1-6(14)9-2-7(4-11)8(5-13)3-10(9)12(15)16/h2-3,5H,1H3
InChIKeyZAQGLQYPAHZIRB-UHFFFAOYSA-N
MW218.17 g/mol
LogP1.48
Rot. Bonds3

About 5-acetyl-2-formyl-4-nitrobenzonitrile

5-acetyl-2-formyl-4-nitrobenzonitrile (PubChem CID 171018588) has the molecular formula C10H6N2O4 and a molecular weight of 218.17 g/mol. Its IUPAC name is 5-acetyl-2-formyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-formyl-4-nitrobenzonitrile
PubChem CID171018588
Molecular FormulaC10H6N2O4
Molecular Weight218.17 g/mol
Exact Mass218.03
IUPAC Name5-acetyl-2-formyl-4-nitrobenzonitrile
SMILESCC(=O)c1cc(C#N)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O4/c1-6(14)9-2-7(4-11)8(5-13)3-10(9)12(15)16/h2-3,5H,1H3
InChIKeyZAQGLQYPAHZIRB-UHFFFAOYSA-N
XLogP1.48
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
2,4-diformyl-5-nitrobenzonitrile
CID 170996405
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-formyl-4-nitrobenzonitrile?
The IUPAC name of 5-acetyl-2-formyl-4-nitrobenzonitrile (CID 171018588) is 5-acetyl-2-formyl-4-nitrobenzonitrile.
What is the SMILES notation for 5-acetyl-2-formyl-4-nitrobenzonitrile?
The canonical SMILES for 5-acetyl-2-formyl-4-nitrobenzonitrile is CC(=O)c1cc(C#N)c(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-acetyl-2-formyl-4-nitrobenzonitrile?
The InChIKey is ZAQGLQYPAHZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4/c1-6(14)9-2-7(4-11)8(5-13)3-10(9)12(15)16/h2-3,5H,1H3.
What are the key properties of 5-acetyl-2-formyl-4-nitrobenzonitrile?
5-acetyl-2-formyl-4-nitrobenzonitrile has a molecular weight of 218.17 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-formyl-4-nitrobenzonitrile is sourced from PubChem (CID 171018588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).