N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide

C16H18N4O3 — CID 75502385

IUPACN-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide
SMILESCCNC(=O)C1CN(c2cc(C)nc3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C16H18N4O3/c1-3-17-16(21)11-8-19(9-11)15-6-10(2)18-14-5-4-12(20(22)23)7-13(14)15/h4-7,11H,3,8-9H2,1-2H3,(H,17,21)
InChIKeyBMCRZDHZXYNLLP-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.02
Rot. Bonds4

About N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide

N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide (PubChem CID 75502385) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide
PubChem CID75502385
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide
SMILESCCNC(=O)C1CN(c2cc(C)nc3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C16H18N4O3/c1-3-17-16(21)11-8-19(9-11)15-6-10(2)18-14-5-4-12(20(22)23)7-13(14)15/h4-7,11H,3,8-9H2,1-2H3,(H,17,21)
InChIKeyBMCRZDHZXYNLLP-UHFFFAOYSA-N
XLogP2.02
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide?
The IUPAC name of N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide (CID 75502385) is N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide?
The canonical SMILES for N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide is CCNC(=O)C1CN(c2cc(C)nc3ccc([N+](=O)[O-])cc23)C1.
What is the InChIKey of N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide?
The InChIKey is BMCRZDHZXYNLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-17-16(21)11-8-19(9-11)15-6-10(2)18-14-5-4-12(20(22)23)7-13(14)15/h4-7,11H,3,8-9H2,1-2H3,(H,17,21).
What are the key properties of N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide?
N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methyl-6-nitroquinolin-4-yl)azetidine-3-carboxamide is sourced from PubChem (CID 75502385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).