2-chloro-8-methyl-3-(2-nitroethenyl)quinoline

C12H9ClN2O2 — CID 53396799

IUPAC2-chloro-8-methyl-3-(2-nitroethenyl)quinoline
SMILESCc1cccc2cc(C=C[N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C12H9ClN2O2/c1-8-3-2-4-9-7-10(5-6-15(16)17)12(13)14-11(8)9/h2-7H,1H3
InChIKeyHQGAWPNIBDCSMC-UHFFFAOYSA-N
MW248.67 g/mol
LogP3.44
Rot. Bonds2

About 2-chloro-8-methyl-3-(2-nitroethenyl)quinoline

2-chloro-8-methyl-3-(2-nitroethenyl)quinoline (PubChem CID 53396799) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-chloro-8-methyl-3-(2-nitroethenyl)quinoline.

Molecular Properties

Compound Name2-chloro-8-methyl-3-(2-nitroethenyl)quinoline
PubChem CID53396799
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-chloro-8-methyl-3-(2-nitroethenyl)quinoline
SMILESCc1cccc2cc(C=C[N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C12H9ClN2O2/c1-8-3-2-4-9-7-10(5-6-15(16)17)12(13)14-11(8)9/h2-7H,1H3
InChIKeyHQGAWPNIBDCSMC-UHFFFAOYSA-N
XLogP3.44
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 53.44
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-(2-nitroethenyl)quinoline?
The IUPAC name of 2-chloro-8-methyl-3-(2-nitroethenyl)quinoline (CID 53396799) is 2-chloro-8-methyl-3-(2-nitroethenyl)quinoline.
What is the SMILES notation for 2-chloro-8-methyl-3-(2-nitroethenyl)quinoline?
The canonical SMILES for 2-chloro-8-methyl-3-(2-nitroethenyl)quinoline is Cc1cccc2cc(C=C[N+](=O)[O-])c(Cl)nc12.
What is the InChIKey of 2-chloro-8-methyl-3-(2-nitroethenyl)quinoline?
The InChIKey is HQGAWPNIBDCSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-8-3-2-4-9-7-10(5-6-15(16)17)12(13)14-11(8)9/h2-7H,1H3.
What are the key properties of 2-chloro-8-methyl-3-(2-nitroethenyl)quinoline?
2-chloro-8-methyl-3-(2-nitroethenyl)quinoline has a molecular weight of 248.67 g/mol, XLogP of 3.44, 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-(2-nitroethenyl)quinoline is sourced from PubChem (CID 53396799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).