1-methoxy-2-(nitromethyl)benzene

C8H9NO3 — CID 14047162

IUPAC1-methoxy-2-(nitromethyl)benzene
SMILESCOc1ccccc1C[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3
InChIKeyDHOOGSFDAOJIOU-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.47
Rot. Bonds3

About 1-methoxy-2-(nitromethyl)benzene

1-methoxy-2-(nitromethyl)benzene (PubChem CID 14047162) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 1-methoxy-2-(nitromethyl)benzene.

Molecular Properties

Compound Name1-methoxy-2-(nitromethyl)benzene
PubChem CID14047162
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name1-methoxy-2-(nitromethyl)benzene
SMILESCOc1ccccc1C[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3
InChIKeyDHOOGSFDAOJIOU-UHFFFAOYSA-N
XLogP1.47
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(nitromethyl)benzene?
The IUPAC name of 1-methoxy-2-(nitromethyl)benzene (CID 14047162) is 1-methoxy-2-(nitromethyl)benzene.
What is the SMILES notation for 1-methoxy-2-(nitromethyl)benzene?
The canonical SMILES for 1-methoxy-2-(nitromethyl)benzene is COc1ccccc1C[N+](=O)[O-].
What is the InChIKey of 1-methoxy-2-(nitromethyl)benzene?
The InChIKey is DHOOGSFDAOJIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3.
What are the key properties of 1-methoxy-2-(nitromethyl)benzene?
1-methoxy-2-(nitromethyl)benzene has a molecular weight of 167.16 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(nitromethyl)benzene is sourced from PubChem (CID 14047162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).