3-nitroso-4-propylaniline

C9H12N2O — CID 88588060

IUPAC3-nitroso-4-propylaniline
SMILESCCCc1ccc(N)cc1N=O
InChIInChI=1S/C9H12N2O/c1-2-3-7-4-5-8(10)6-9(7)11-12/h4-6H,2-3,10H2,1H3
InChIKeyLFNRWMQTMOHSEE-UHFFFAOYSA-N
MW164.21 g/mol
LogP2.62
Rot. Bonds3

About 3-nitroso-4-propylaniline

3-nitroso-4-propylaniline (PubChem CID 88588060) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-nitroso-4-propylaniline.

Molecular Properties

Compound Name3-nitroso-4-propylaniline
PubChem CID88588060
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-nitroso-4-propylaniline
SMILESCCCc1ccc(N)cc1N=O
InChIInChI=1S/C9H12N2O/c1-2-3-7-4-5-8(10)6-9(7)11-12/h4-6H,2-3,10H2,1H3
InChIKeyLFNRWMQTMOHSEE-UHFFFAOYSA-N
XLogP2.62
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitroso-4-propylaniline?
The IUPAC name of 3-nitroso-4-propylaniline (CID 88588060) is 3-nitroso-4-propylaniline.
What is the SMILES notation for 3-nitroso-4-propylaniline?
The canonical SMILES for 3-nitroso-4-propylaniline is CCCc1ccc(N)cc1N=O.
What is the InChIKey of 3-nitroso-4-propylaniline?
The InChIKey is LFNRWMQTMOHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-3-7-4-5-8(10)6-9(7)11-12/h4-6H,2-3,10H2,1H3.
What are the key properties of 3-nitroso-4-propylaniline?
3-nitroso-4-propylaniline has a molecular weight of 164.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-4-propylaniline is sourced from PubChem (CID 88588060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).