2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline

C13H11ClN2O2 — CID 55016872

IUPAC2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline
SMILESC/C(=C\c1cc2cccc(C)c2nc1Cl)[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O2/c1-8-4-3-5-10-7-11(6-9(2)16(17)18)13(14)15-12(8)10/h3-7H,1-2H3/b9-6+
InChIKeyDSYUPVWSHRYELB-RMKNXTFCSA-N
MW262.70 g/mol
LogP3.83
Rot. Bonds2

About 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline

2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline (PubChem CID 55016872) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline.

Molecular Properties

Compound Name2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline
PubChem CID55016872
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline
SMILESC/C(=C\c1cc2cccc(C)c2nc1Cl)[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O2/c1-8-4-3-5-10-7-11(6-9(2)16(17)18)13(14)15-12(8)10/h3-7H,1-2H3/b9-6+
InChIKeyDSYUPVWSHRYELB-RMKNXTFCSA-N
XLogP3.83
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline?
The IUPAC name of 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline (CID 55016872) is 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline.
What is the SMILES notation for 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline?
The canonical SMILES for 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline is C/C(=C\c1cc2cccc(C)c2nc1Cl)[N+](=O)[O-].
What is the InChIKey of 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline?
The InChIKey is DSYUPVWSHRYELB-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-8-4-3-5-10-7-11(6-9(2)16(17)18)13(14)15-12(8)10/h3-7H,1-2H3/b9-6+.
What are the key properties of 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline?
2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline has a molecular weight of 262.70 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline is sourced from PubChem (CID 55016872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).