2-methoxy-6-methyl-4-nitrobenzonitrile

C9H8N2O3 — CID 171031476

IUPAC2-methoxy-6-methyl-4-nitrobenzonitrile
SMILESCOc1cc([N+](=O)[O-])cc(C)c1C#N
InChIInChI=1S/C9H8N2O3/c1-6-3-7(11(12)13)4-9(14-2)8(6)5-10/h3-4H,1-2H3
InChIKeySUIDYNJNFXWOEV-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.78
Rot. Bonds2

About 2-methoxy-6-methyl-4-nitrobenzonitrile

2-methoxy-6-methyl-4-nitrobenzonitrile (PubChem CID 171031476) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-methoxy-6-methyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-methoxy-6-methyl-4-nitrobenzonitrile
PubChem CID171031476
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-methoxy-6-methyl-4-nitrobenzonitrile
SMILESCOc1cc([N+](=O)[O-])cc(C)c1C#N
InChIInChI=1S/C9H8N2O3/c1-6-3-7(11(12)13)4-9(14-2)8(6)5-10/h3-4H,1-2H3
InChIKeySUIDYNJNFXWOEV-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

2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile
CID 166518053
2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
CID 59942419
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
4-cyano-3-methoxy-5-methylbenzoyl chloride
CID 171027009
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methyl-4-nitrobenzonitrile?
The IUPAC name of 2-methoxy-6-methyl-4-nitrobenzonitrile (CID 171031476) is 2-methoxy-6-methyl-4-nitrobenzonitrile.
What is the SMILES notation for 2-methoxy-6-methyl-4-nitrobenzonitrile?
The canonical SMILES for 2-methoxy-6-methyl-4-nitrobenzonitrile is COc1cc([N+](=O)[O-])cc(C)c1C#N.
What is the InChIKey of 2-methoxy-6-methyl-4-nitrobenzonitrile?
The InChIKey is SUIDYNJNFXWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-6-3-7(11(12)13)4-9(14-2)8(6)5-10/h3-4H,1-2H3.
What are the key properties of 2-methoxy-6-methyl-4-nitrobenzonitrile?
2-methoxy-6-methyl-4-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 2-methoxy-6-methyl-4-nitrobenzonitrile is sourced from PubChem (CID 171031476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).