N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide

C11H12ClN3O3 — CID 66185472

IUPACN-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
SMILESCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CNC1
InChIInChI=1S/C11H12ClN3O3/c1-14(8-5-13-6-8)11(16)9-4-7(15(17)18)2-3-10(9)12/h2-4,8,13H,5-6H2,1H3
InChIKeyPDJSIYHRLAUZDU-UHFFFAOYSA-N
MW269.69 g/mol
LogP1.29
Rot. Bonds3

About N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide

N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide (PubChem CID 66185472) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
PubChem CID66185472
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC NameN-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
SMILESCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CNC1
InChIInChI=1S/C11H12ClN3O3/c1-14(8-5-13-6-8)11(16)9-4-7(15(17)18)2-3-10(9)12/h2-4,8,13H,5-6H2,1H3
InChIKeyPDJSIYHRLAUZDU-UHFFFAOYSA-N
XLogP1.29
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 104783836
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
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2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide
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N-(2-chloro-4-nitrophenyl)-N-methylazetidin-3-amine
CID 66181832
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
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2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide
CID 122615418

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide?
The IUPAC name of N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide (CID 66185472) is N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide is CN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CNC1.
What is the InChIKey of N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide?
The InChIKey is PDJSIYHRLAUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-14(8-5-13-6-8)11(16)9-4-7(15(17)18)2-3-10(9)12/h2-4,8,13H,5-6H2,1H3.
What are the key properties of N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide?
N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide has a molecular weight of 269.69 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 66185472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).