3-methoxy-4-nitrobenzonitrile

C8H6N2O3 — CID 10899227

IUPAC3-methoxy-4-nitrobenzonitrile
SMILESCOc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3
InChIKeyLCBUSDDLYBHQFA-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.48
Rot. Bonds2

About 3-methoxy-4-nitrobenzonitrile

3-methoxy-4-nitrobenzonitrile (PubChem CID 10899227) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-methoxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-nitrobenzonitrile
PubChem CID10899227
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name3-methoxy-4-nitrobenzonitrile
SMILESCOc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3
InChIKeyLCBUSDDLYBHQFA-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

1-Methoxy-4-methyl-2-nitrobenzene
CID 67058
AG 126
CID 2046
3-Methyl-2-nitroanisole
CID 79291
2-Nitro-4-trifluoromethylanisole
CID 96748
2-Methoxy-4-nitrobenzonitrile
CID 291867
4-Methoxy-alpha-(4-nitrophenyl)cinnamonitrile
CID 735105
5-Methyl-2-nitroanisole
CID 97455
Benzene, 1-methoxy-5-methyl-2,4-dinitro-
CID 77156
(E)-3-Methoxy-4'-nitrostilbene
CID 6440430
2-Methyl-6-nitroanisole
CID 297001
3-Methoxy-4-nitrobenzyl alcohol
CID 602961
5-Methoxy-2-nitrobenzonitrile
CID 319474

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitrobenzonitrile?
The IUPAC name of 3-methoxy-4-nitrobenzonitrile (CID 10899227) is 3-methoxy-4-nitrobenzonitrile.
What is the SMILES notation for 3-methoxy-4-nitrobenzonitrile?
The canonical SMILES for 3-methoxy-4-nitrobenzonitrile is COc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-4-nitrobenzonitrile?
The InChIKey is LCBUSDDLYBHQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3.
What are the key properties of 3-methoxy-4-nitrobenzonitrile?
3-methoxy-4-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-4-nitrobenzonitrile is sourced from PubChem (CID 10899227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).