4-methoxy-3-methyl-5-nitrobenzonitrile

C9H8N2O3 — CID 171031480

IUPAC4-methoxy-3-methyl-5-nitrobenzonitrile
SMILESCOc1c(C)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c1-6-3-7(5-10)4-8(11(12)13)9(6)14-2/h3-4H,1-2H3
InChIKeyDBHDGFZTZNEEII-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.78
Rot. Bonds2

About 4-methoxy-3-methyl-5-nitrobenzonitrile

4-methoxy-3-methyl-5-nitrobenzonitrile (PubChem CID 171031480) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-methoxy-3-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-methoxy-3-methyl-5-nitrobenzonitrile
PubChem CID171031480
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-methoxy-3-methyl-5-nitrobenzonitrile
SMILESCOc1c(C)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c1-6-3-7(5-10)4-8(11(12)13)9(6)14-2/h3-4H,1-2H3
InChIKeyDBHDGFZTZNEEII-UHFFFAOYSA-N
XLogP1.78
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.78
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

3-(chloromethyl)-4-methoxy-5-nitrobenzonitrile
CID 171020583
(4-cyano-2-methoxy-6-nitrophenyl) acetate
CID 19622649
4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
CID 171020302
3-iodo-4-methoxy-5-methylbenzonitrile
CID 166637933
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
3-cyano-4-methoxy-5-nitrobenzamide
CID 171031401
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-5-nitrobenzonitrile?
The IUPAC name of 4-methoxy-3-methyl-5-nitrobenzonitrile (CID 171031480) is 4-methoxy-3-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 4-methoxy-3-methyl-5-nitrobenzonitrile?
The canonical SMILES for 4-methoxy-3-methyl-5-nitrobenzonitrile is COc1c(C)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-methyl-5-nitrobenzonitrile?
The InChIKey is DBHDGFZTZNEEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-6-3-7(5-10)4-8(11(12)13)9(6)14-2/h3-4H,1-2H3.
What are the key properties of 4-methoxy-3-methyl-5-nitrobenzonitrile?
4-methoxy-3-methyl-5-nitrobenzonitrile has a molecular weight of 192.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 171031480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).