2-nitro-5-propoxyaniline

C9H12N2O3 — CID 4120876

IUPAC2-nitro-5-propoxyaniline
SMILESCCCOc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H12N2O3/c1-2-5-14-7-3-4-9(11(12)13)8(10)6-7/h3-4,6H,2,5,10H2,1H3
InChIKeyZUSYPWKBRJWZIA-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.97
Rot. Bonds4

About 2-nitro-5-propoxyaniline

2-nitro-5-propoxyaniline (PubChem CID 4120876) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-nitro-5-propoxyaniline.

Molecular Properties

Compound Name2-nitro-5-propoxyaniline
PubChem CID4120876
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-nitro-5-propoxyaniline
SMILESCCCOc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H12N2O3/c1-2-5-14-7-3-4-9(11(12)13)8(10)6-7/h3-4,6H,2,5,10H2,1H3
InChIKeyZUSYPWKBRJWZIA-UHFFFAOYSA-N
XLogP1.97
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-nitro-5-propoxyaniline?
The IUPAC name of 2-nitro-5-propoxyaniline (CID 4120876) is 2-nitro-5-propoxyaniline.
What is the SMILES notation for 2-nitro-5-propoxyaniline?
The canonical SMILES for 2-nitro-5-propoxyaniline is CCCOc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 2-nitro-5-propoxyaniline?
The InChIKey is ZUSYPWKBRJWZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-5-14-7-3-4-9(11(12)13)8(10)6-7/h3-4,6H,2,5,10H2,1H3.
What are the key properties of 2-nitro-5-propoxyaniline?
2-nitro-5-propoxyaniline has a molecular weight of 196.21 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-propoxyaniline is sourced from PubChem (CID 4120876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).