3-acetyl-5-methoxy-4-nitrobenzonitrile

C10H8N2O4 — CID 131302572

IUPAC3-acetyl-5-methoxy-4-nitrobenzonitrile
SMILESCOc1cc(C#N)cc(C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6(13)8-3-7(5-11)4-9(16-2)10(8)12(14)15/h3-4H,1-2H3
InChIKeyLZNHCEVTWNBMJI-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.68
Rot. Bonds3

About 3-acetyl-5-methoxy-4-nitrobenzonitrile

3-acetyl-5-methoxy-4-nitrobenzonitrile (PubChem CID 131302572) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-acetyl-5-methoxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-methoxy-4-nitrobenzonitrile
PubChem CID131302572
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name3-acetyl-5-methoxy-4-nitrobenzonitrile
SMILESCOc1cc(C#N)cc(C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6(13)8-3-7(5-11)4-9(16-2)10(8)12(14)15/h3-4H,1-2H3
InChIKeyLZNHCEVTWNBMJI-UHFFFAOYSA-N
XLogP1.68
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
(4-cyano-2-methoxy-6-nitrophenyl) acetate
CID 19622649
4-acetyl-3-methoxybenzonitrile
CID 70047109
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
methyl 5-cyano-3-fluoro-2-nitrobenzoate
CID 134647283
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-methoxy-4-nitrobenzonitrile?
The IUPAC name of 3-acetyl-5-methoxy-4-nitrobenzonitrile (CID 131302572) is 3-acetyl-5-methoxy-4-nitrobenzonitrile.
What is the SMILES notation for 3-acetyl-5-methoxy-4-nitrobenzonitrile?
The canonical SMILES for 3-acetyl-5-methoxy-4-nitrobenzonitrile is COc1cc(C#N)cc(C(C)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-acetyl-5-methoxy-4-nitrobenzonitrile?
The InChIKey is LZNHCEVTWNBMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6(13)8-3-7(5-11)4-9(16-2)10(8)12(14)15/h3-4H,1-2H3.
What are the key properties of 3-acetyl-5-methoxy-4-nitrobenzonitrile?
3-acetyl-5-methoxy-4-nitrobenzonitrile has a molecular weight of 220.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-methoxy-4-nitrobenzonitrile is sourced from PubChem (CID 131302572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).