4-nitro-N-prop-2-enylaniline

C9H10N2O2 — CID 11105917

IUPAC4-nitro-N-prop-2-enylaniline
SMILESC=CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O2/c1-2-7-10-8-3-5-9(6-4-8)11(12)13/h2-6,10H,1,7H2
InChIKeyGQMQFNKHBXZLOX-UHFFFAOYSA-N
MW178.19 g/mol
LogP2.19
Rot. Bonds4

About 4-nitro-N-prop-2-enylaniline

4-nitro-N-prop-2-enylaniline (PubChem CID 11105917) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-nitro-N-prop-2-enylaniline.

Molecular Properties

Compound Name4-nitro-N-prop-2-enylaniline
PubChem CID11105917
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name4-nitro-N-prop-2-enylaniline
SMILESC=CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O2/c1-2-7-10-8-3-5-9(6-4-8)11(12)13/h2-6,10H,1,7H2
InChIKeyGQMQFNKHBXZLOX-UHFFFAOYSA-N
XLogP2.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-nitro-N-prop-2-enylaniline?
The IUPAC name of 4-nitro-N-prop-2-enylaniline (CID 11105917) is 4-nitro-N-prop-2-enylaniline.
What is the SMILES notation for 4-nitro-N-prop-2-enylaniline?
The canonical SMILES for 4-nitro-N-prop-2-enylaniline is C=CCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-prop-2-enylaniline?
The InChIKey is GQMQFNKHBXZLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-7-10-8-3-5-9(6-4-8)11(12)13/h2-6,10H,1,7H2.
What are the key properties of 4-nitro-N-prop-2-enylaniline?
4-nitro-N-prop-2-enylaniline has a molecular weight of 178.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-prop-2-enylaniline is sourced from PubChem (CID 11105917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).