4-(2-nitropropyl)aniline

C9H12N2O2 — CID 14004210

IUPAC4-(2-nitropropyl)aniline
SMILESCC(Cc1ccc(N)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-7(11(12)13)6-8-2-4-9(10)5-3-8/h2-5,7H,6,10H2,1H3
InChIKeyCYYZJAMRNSIRSN-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.48
Rot. Bonds3

About 4-(2-nitropropyl)aniline

4-(2-nitropropyl)aniline (PubChem CID 14004210) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(2-nitropropyl)aniline.

Molecular Properties

Compound Name4-(2-nitropropyl)aniline
PubChem CID14004210
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-(2-nitropropyl)aniline
SMILESCC(Cc1ccc(N)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-7(11(12)13)6-8-2-4-9(10)5-3-8/h2-5,7H,6,10H2,1H3
InChIKeyCYYZJAMRNSIRSN-UHFFFAOYSA-N
XLogP1.48
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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 4-(2-nitropropyl)aniline?
The IUPAC name of 4-(2-nitropropyl)aniline (CID 14004210) is 4-(2-nitropropyl)aniline.
What is the SMILES notation for 4-(2-nitropropyl)aniline?
The canonical SMILES for 4-(2-nitropropyl)aniline is CC(Cc1ccc(N)cc1)[N+](=O)[O-].
What is the InChIKey of 4-(2-nitropropyl)aniline?
The InChIKey is CYYZJAMRNSIRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(11(12)13)6-8-2-4-9(10)5-3-8/h2-5,7H,6,10H2,1H3.
What are the key properties of 4-(2-nitropropyl)aniline?
4-(2-nitropropyl)aniline has a molecular weight of 180.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitropropyl)aniline is sourced from PubChem (CID 14004210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).