5-nitro-2-propoxyaniline

C9H12N2O3 — CID 11118

IUPAC5-nitro-2-propoxyaniline
SMILESCCCOc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
InChIKeyRXQCEGOUSFBKPI-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.97
Rot. Bonds4

About 5-nitro-2-propoxyaniline

5-nitro-2-propoxyaniline (PubChem CID 11118) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-nitro-2-propoxyaniline.

Molecular Properties

Compound Name5-nitro-2-propoxyaniline
PubChem CID11118
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-nitro-2-propoxyaniline
SMILESCCCOc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
InChIKeyRXQCEGOUSFBKPI-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'}

Analyze 5-nitro-2-propoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-propoxyaniline?
The IUPAC name of 5-nitro-2-propoxyaniline (CID 11118) is 5-nitro-2-propoxyaniline.
What is the SMILES notation for 5-nitro-2-propoxyaniline?
The canonical SMILES for 5-nitro-2-propoxyaniline is CCCOc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 5-nitro-2-propoxyaniline?
The InChIKey is RXQCEGOUSFBKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3.
What are the key properties of 5-nitro-2-propoxyaniline?
5-nitro-2-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 5-nitro-2-propoxyaniline is sourced from PubChem (CID 11118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).