tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate

C20H18N2O5 — CID 150793747

IUPACtert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2ccc(Oc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C20H18N2O5/c1-20(2,3)27-19(23)16-9-4-6-13-10-11-17(21-18(13)16)26-15-8-5-7-14(12-15)22(24)25/h4-12H,1-3H3
InChIKeyKEJZLDZBWVQQOU-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.89
Rot. Bonds4

About tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate

tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate (PubChem CID 150793747) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate
PubChem CID150793747
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nametert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2ccc(Oc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C20H18N2O5/c1-20(2,3)27-19(23)16-9-4-6-13-10-11-17(21-18(13)16)26-15-8-5-7-14(12-15)22(24)25/h4-12H,1-3H3
InChIKeyKEJZLDZBWVQQOU-UHFFFAOYSA-N
XLogP4.89
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

6-methyl-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 62701074
tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate
CID 172749572
4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80870461
2-bromo-4-(3-nitrophenoxy)pyrimidine
CID 133055918
tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate
CID 67794620
3-chloro-6-(3-nitrophenoxy)pyridazine
CID 6400989
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
4,6-dimethyl-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 60677891
6-chloro-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 63376850
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554866
3-[(4-nitro-2-pyridinyl)oxy]benzoic acid
CID 55207487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate?
The IUPAC name of tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate (CID 150793747) is tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate?
The canonical SMILES for tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate is CC(C)(C)OC(=O)c1cccc2ccc(Oc3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate?
The InChIKey is KEJZLDZBWVQQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-20(2,3)27-19(23)16-9-4-6-13-10-11-17(21-18(13)16)26-15-8-5-7-14(12-15)22(24)25/h4-12H,1-3H3.
What are the key properties of tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate?
tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-nitrophenoxy)quinoline-8-carboxylate is sourced from PubChem (CID 150793747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).