1-nitro-4-(propoxymethyl)benzene

C10H13NO3 — CID 86184039

IUPAC1-nitro-4-(propoxymethyl)benzene
SMILESCCCOCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3/c1-2-7-14-8-9-3-5-10(6-4-9)11(12)13/h3-6H,2,7-8H2,1H3
InChIKeyWDOOQWURWWHICK-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.52
Rot. Bonds5

About 1-nitro-4-(propoxymethyl)benzene

1-nitro-4-(propoxymethyl)benzene (PubChem CID 86184039) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-nitro-4-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(propoxymethyl)benzene
PubChem CID86184039
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-nitro-4-(propoxymethyl)benzene
SMILESCCCOCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3/c1-2-7-14-8-9-3-5-10(6-4-9)11(12)13/h3-6H,2,7-8H2,1H3
InChIKeyWDOOQWURWWHICK-UHFFFAOYSA-N
XLogP2.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitro-4-(propoxymethyl)benzene?
The IUPAC name of 1-nitro-4-(propoxymethyl)benzene (CID 86184039) is 1-nitro-4-(propoxymethyl)benzene.
What is the SMILES notation for 1-nitro-4-(propoxymethyl)benzene?
The canonical SMILES for 1-nitro-4-(propoxymethyl)benzene is CCCOCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-(propoxymethyl)benzene?
The InChIKey is WDOOQWURWWHICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-7-14-8-9-3-5-10(6-4-9)11(12)13/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-nitro-4-(propoxymethyl)benzene?
1-nitro-4-(propoxymethyl)benzene has a molecular weight of 195.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(propoxymethyl)benzene is sourced from PubChem (CID 86184039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).