2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline

C18H18N2O2 — CID 10494026

IUPAC2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H18N2O2/c1-12-11-18(2,3)19-17-8-7-14(10-16(12)17)13-5-4-6-15(9-13)20(21)22/h4-11,19H,1-3H3
InChIKeyRPMPNSIAJLJJTG-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.87
Rot. Bonds2

About 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline

2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline (PubChem CID 10494026) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline
PubChem CID10494026
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H18N2O2/c1-12-11-18(2,3)19-17-8-7-14(10-16(12)17)13-5-4-6-15(9-13)20(21)22/h4-11,19H,1-3H3
InChIKeyRPMPNSIAJLJJTG-UHFFFAOYSA-N
XLogP4.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline (CID 10494026) is 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline is CC1=CC(C)(C)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline?
The InChIKey is RPMPNSIAJLJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-11-18(2,3)19-17-8-7-14(10-16(12)17)13-5-4-6-15(9-13)20(21)22/h4-11,19H,1-3H3.
What are the key properties of 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline?
2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline has a molecular weight of 294.35 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline is sourced from PubChem (CID 10494026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).