4-nitro-2-prop-2-enylquinolin-3-amine

C12H11N3O2 — CID 67636653

IUPAC4-nitro-2-prop-2-enylquinolin-3-amine
SMILESC=CCc1nc2ccccc2c([N+](=O)[O-])c1N
InChIInChI=1S/C12H11N3O2/c1-2-5-10-11(13)12(15(16)17)8-6-3-4-7-9(8)14-10/h2-4,6-7H,1,5,13H2
InChIKeyZWNAYWQMNVNBRM-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.45
Rot. Bonds3

About 4-nitro-2-prop-2-enylquinolin-3-amine

4-nitro-2-prop-2-enylquinolin-3-amine (PubChem CID 67636653) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-nitro-2-prop-2-enylquinolin-3-amine.

Molecular Properties

Compound Name4-nitro-2-prop-2-enylquinolin-3-amine
PubChem CID67636653
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-nitro-2-prop-2-enylquinolin-3-amine
SMILESC=CCc1nc2ccccc2c([N+](=O)[O-])c1N
InChIInChI=1S/C12H11N3O2/c1-2-5-10-11(13)12(15(16)17)8-6-3-4-7-9(8)14-10/h2-4,6-7H,1,5,13H2
InChIKeyZWNAYWQMNVNBRM-UHFFFAOYSA-N
XLogP2.45
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-prop-2-enylquinolin-3-amine?
The IUPAC name of 4-nitro-2-prop-2-enylquinolin-3-amine (CID 67636653) is 4-nitro-2-prop-2-enylquinolin-3-amine.
What is the SMILES notation for 4-nitro-2-prop-2-enylquinolin-3-amine?
The canonical SMILES for 4-nitro-2-prop-2-enylquinolin-3-amine is C=CCc1nc2ccccc2c([N+](=O)[O-])c1N.
What is the InChIKey of 4-nitro-2-prop-2-enylquinolin-3-amine?
The InChIKey is ZWNAYWQMNVNBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-5-10-11(13)12(15(16)17)8-6-3-4-7-9(8)14-10/h2-4,6-7H,1,5,13H2.
What are the key properties of 4-nitro-2-prop-2-enylquinolin-3-amine?
4-nitro-2-prop-2-enylquinolin-3-amine has a molecular weight of 229.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-prop-2-enylquinolin-3-amine is sourced from PubChem (CID 67636653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).