5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide

C13H15ClN2O4 — CID 43611011

IUPAC5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide
SMILESCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H15ClN2O4/c1-15(10-4-6-20-7-5-10)13(17)11-8-9(14)2-3-12(11)16(18)19/h2-3,8,10H,4-7H2,1H3
InChIKeyZTCXBQKJKIYGNI-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds3

About 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide

5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide (PubChem CID 43611011) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide
PubChem CID43611011
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide
SMILESCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H15ClN2O4/c1-15(10-4-6-20-7-5-10)13(17)11-8-9(14)2-3-12(11)16(18)19/h2-3,8,10H,4-7H2,1H3
InChIKeyZTCXBQKJKIYGNI-UHFFFAOYSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.50
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide?
The IUPAC name of 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide (CID 43611011) is 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide?
The canonical SMILES for 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide is CN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide?
The InChIKey is ZTCXBQKJKIYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-15(10-4-6-20-7-5-10)13(17)11-8-9(14)2-3-12(11)16(18)19/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide?
5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide has a molecular weight of 298.73 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 43611011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).