3-methoxy-2-nitrobenzonitrile

C8H6N2O3 — CID 10374991

IUPAC3-methoxy-2-nitrobenzonitrile
SMILESCOc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-13-7-4-2-3-6(5-9)8(7)10(11)12/h2-4H,1H3
InChIKeyOXWWZQUPPXKYQB-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.48
Rot. Bonds2

About 3-methoxy-2-nitrobenzonitrile

3-methoxy-2-nitrobenzonitrile (PubChem CID 10374991) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-methoxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-methoxy-2-nitrobenzonitrile
PubChem CID10374991
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name3-methoxy-2-nitrobenzonitrile
SMILESCOc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-13-7-4-2-3-6(5-9)8(7)10(11)12/h2-4H,1H3
InChIKeyOXWWZQUPPXKYQB-UHFFFAOYSA-N
XLogP1.48
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.48
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-Methyl-4-nitroanisole
CID 79330
1-Methoxy-4-methyl-2-nitrobenzene
CID 67058
4-Methoxy-2-nitrobenzonitrile
CID 288665
3-Methyl-2-nitroanisole
CID 79291
2-Methoxy-6-methylaniline
CID 459249
5-Methyl-2-nitroanisole
CID 97455
Benzene, 1-methoxy-5-methyl-2,4-dinitro-
CID 77156
2-Methoxy-6-nitrobenzonitrile
CID 38048
5-Methoxy-2-nitrobenzonitrile
CID 319474
3-Hydroxy-2-nitrobenzonitrile
CID 13862423
3-Methoxy-5-nitrobenzonitrile
CID 4267958
1-Nitro-2-(m-tolyloxy)benzene
CID 12060792

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-nitrobenzonitrile?
The IUPAC name of 3-methoxy-2-nitrobenzonitrile (CID 10374991) is 3-methoxy-2-nitrobenzonitrile.
What is the SMILES notation for 3-methoxy-2-nitrobenzonitrile?
The canonical SMILES for 3-methoxy-2-nitrobenzonitrile is COc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-nitrobenzonitrile?
The InChIKey is OXWWZQUPPXKYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-13-7-4-2-3-6(5-9)8(7)10(11)12/h2-4H,1H3.
What are the key properties of 3-methoxy-2-nitrobenzonitrile?
3-methoxy-2-nitrobenzonitrile has a molecular weight of 178.15 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitrobenzonitrile is sourced from PubChem (CID 10374991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).