3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline

C16H12ClN3O3 — CID 8648477

IUPAC3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline
SMILESCc1c(Cl)c(COc2cccnc2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C16H12ClN3O3/c1-10-11-5-2-3-6-12(11)19-13(15(10)17)9-23-14-7-4-8-18-16(14)20(21)22/h2-8H,9H2,1H3
InChIKeyPYAYVEQPTSDPMR-UHFFFAOYSA-N
MW329.74 g/mol
LogP4.08
Rot. Bonds4

About 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline

3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline (PubChem CID 8648477) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline.

Molecular Properties

Compound Name3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline
PubChem CID8648477
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline
SMILESCc1c(Cl)c(COc2cccnc2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C16H12ClN3O3/c1-10-11-5-2-3-6-12(11)19-13(15(10)17)9-23-14-7-4-8-18-16(14)20(21)22/h2-8H,9H2,1H3
InChIKeyPYAYVEQPTSDPMR-UHFFFAOYSA-N
XLogP4.08
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline?
The IUPAC name of 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline (CID 8648477) is 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline.
What is the SMILES notation for 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline?
The canonical SMILES for 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline is Cc1c(Cl)c(COc2cccnc2[N+](=O)[O-])nc2ccccc12.
What is the InChIKey of 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline?
The InChIKey is PYAYVEQPTSDPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-10-11-5-2-3-6-12(11)19-13(15(10)17)9-23-14-7-4-8-18-16(14)20(21)22/h2-8H,9H2,1H3.
What are the key properties of 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline?
3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline has a molecular weight of 329.74 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline is sourced from PubChem (CID 8648477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).