1-methoxy-3-(2-nitroethyl)benzene

C9H11NO3 — CID 14147965

IUPAC1-methoxy-3-(2-nitroethyl)benzene
SMILESCOc1cccc(CC[N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3
InChIKeyWDGWVDOWIBYWIE-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.51
Rot. Bonds4

About 1-methoxy-3-(2-nitroethyl)benzene

1-methoxy-3-(2-nitroethyl)benzene (PubChem CID 14147965) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-methoxy-3-(2-nitroethyl)benzene.

Molecular Properties

Compound Name1-methoxy-3-(2-nitroethyl)benzene
PubChem CID14147965
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-methoxy-3-(2-nitroethyl)benzene
SMILESCOc1cccc(CC[N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3
InChIKeyWDGWVDOWIBYWIE-UHFFFAOYSA-N
XLogP1.51
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.51
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-3-(2-nitroethyl)benzene?
The IUPAC name of 1-methoxy-3-(2-nitroethyl)benzene (CID 14147965) is 1-methoxy-3-(2-nitroethyl)benzene.
What is the SMILES notation for 1-methoxy-3-(2-nitroethyl)benzene?
The canonical SMILES for 1-methoxy-3-(2-nitroethyl)benzene is COc1cccc(CC[N+](=O)[O-])c1.
What is the InChIKey of 1-methoxy-3-(2-nitroethyl)benzene?
The InChIKey is WDGWVDOWIBYWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-methoxy-3-(2-nitroethyl)benzene?
1-methoxy-3-(2-nitroethyl)benzene has a molecular weight of 181.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(2-nitroethyl)benzene is sourced from PubChem (CID 14147965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).