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

C12H10ClN3O2 — CID 59007293

IUPAC2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
SMILESC=CCNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C12H10ClN3O2/c1-2-7-14-10-8-5-3-4-6-9(8)15-12(13)11(10)16(17)18/h2-6H,1,7H2,(H,14,15)
InChIKeyXJHRDDDIGFTKIQ-UHFFFAOYSA-N
MW263.68 g/mol
LogP3.39
Rot. Bonds4

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

2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine (PubChem CID 59007293) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine.

Molecular Properties

Compound Name2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
PubChem CID59007293
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
SMILESC=CCNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C12H10ClN3O2/c1-2-7-14-10-8-5-3-4-6-9(8)15-12(13)11(10)16(17)18/h2-6H,1,7H2,(H,14,15)
InChIKeyXJHRDDDIGFTKIQ-UHFFFAOYSA-N
XLogP3.39
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine?
The IUPAC name of 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine (CID 59007293) is 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine.
What is the SMILES notation for 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine?
The canonical SMILES for 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine is C=CCNc1c([N+](=O)[O-])c(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine?
The InChIKey is XJHRDDDIGFTKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-2-7-14-10-8-5-3-4-6-9(8)15-12(13)11(10)16(17)18/h2-6H,1,7H2,(H,14,15).
What are the key properties of 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine?
2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine has a molecular weight of 263.68 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine is sourced from PubChem (CID 59007293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).