1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid

C14H13N3O4 — CID 122064463

IUPAC1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)C2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C14H13N3O4/c1-8-5-12(16-6-9(7-16)14(18)19)10-3-2-4-11(17(20)21)13(10)15-8/h2-5,9H,6-7H2,1H3,(H,18,19)
InChIKeyLAZOVHNGJGGCEO-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.97
Rot. Bonds3

About 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid

1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid (PubChem CID 122064463) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
PubChem CID122064463
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)C2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C14H13N3O4/c1-8-5-12(16-6-9(7-16)14(18)19)10-3-2-4-11(17(20)21)13(10)15-8/h2-5,9H,6-7H2,1H3,(H,18,19)
InChIKeyLAZOVHNGJGGCEO-UHFFFAOYSA-N
XLogP1.97
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
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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Related Compounds

N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
CID 133437157
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052514
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
2-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-3-yl]propanamide
CID 133437068
1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 133436999
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
CID 133436464
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid (CID 122064463) is 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid is Cc1cc(N2CC(C(=O)O)C2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid?
The InChIKey is LAZOVHNGJGGCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8-5-12(16-6-9(7-16)14(18)19)10-3-2-4-11(17(20)21)13(10)15-8/h2-5,9H,6-7H2,1H3,(H,18,19).
What are the key properties of 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid?
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 122064463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).