3-chloro-2-nitro-N-(oxan-3-yl)benzamide

C12H13ClN2O4 — CID 79831055

IUPAC3-chloro-2-nitro-N-(oxan-3-yl)benzamide
SMILESO=C(NC1CCCOC1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c13-10-5-1-4-9(11(10)15(17)18)12(16)14-8-3-2-6-19-7-8/h1,4-5,8H,2-3,6-7H2,(H,14,16)
InChIKeyXFWKGYFPDSBPME-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.16
Rot. Bonds3

About 3-chloro-2-nitro-N-(oxan-3-yl)benzamide

3-chloro-2-nitro-N-(oxan-3-yl)benzamide (PubChem CID 79831055) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 3-chloro-2-nitro-N-(oxan-3-yl)benzamide.

Molecular Properties

Compound Name3-chloro-2-nitro-N-(oxan-3-yl)benzamide
PubChem CID79831055
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name3-chloro-2-nitro-N-(oxan-3-yl)benzamide
SMILESO=C(NC1CCCOC1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c13-10-5-1-4-9(11(10)15(17)18)12(16)14-8-3-2-6-19-7-8/h1,4-5,8H,2-3,6-7H2,(H,14,16)
InChIKeyXFWKGYFPDSBPME-UHFFFAOYSA-N
XLogP2.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.16
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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3-hydroxy-2-methyl-N-(oxan-3-yl)benzamide
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2-iodo-5-nitro-N-(oxan-3-yl)benzamide
CID 63363525
3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611760
N-cyclopentyl-3-methyl-2-nitrobenzamide
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2-chloro-N-(oxan-3-yl)furan-3-carboxamide
CID 130173637
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
2-chloro-N-(oxan-3-yl)-4-(1,2,4-triazol-4-yl)benzamide
CID 46963454
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
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2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-N-(oxan-3-yl)benzamide?
The IUPAC name of 3-chloro-2-nitro-N-(oxan-3-yl)benzamide (CID 79831055) is 3-chloro-2-nitro-N-(oxan-3-yl)benzamide.
What is the SMILES notation for 3-chloro-2-nitro-N-(oxan-3-yl)benzamide?
The canonical SMILES for 3-chloro-2-nitro-N-(oxan-3-yl)benzamide is O=C(NC1CCCOC1)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-nitro-N-(oxan-3-yl)benzamide?
The InChIKey is XFWKGYFPDSBPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-10-5-1-4-9(11(10)15(17)18)12(16)14-8-3-2-6-19-7-8/h1,4-5,8H,2-3,6-7H2,(H,14,16).
What are the key properties of 3-chloro-2-nitro-N-(oxan-3-yl)benzamide?
3-chloro-2-nitro-N-(oxan-3-yl)benzamide has a molecular weight of 284.70 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-N-(oxan-3-yl)benzamide is sourced from PubChem (CID 79831055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).