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

C13H15ClN2O4 — CID 115931070

IUPAC2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCCOC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O4/c14-12-10(4-1-5-11(12)16(18)19)13(17)15-7-9-3-2-6-20-8-9/h1,4-5,9H,2-3,6-8H2,(H,15,17)
InChIKeyRPOZFLILNHSDBG-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.40
Rot. Bonds4

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

2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide (PubChem CID 115931070) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
PubChem CID115931070
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCCOC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O4/c14-12-10(4-1-5-11(12)16(18)19)13(17)15-7-9-3-2-6-20-8-9/h1,4-5,9H,2-3,6-8H2,(H,15,17)
InChIKeyRPOZFLILNHSDBG-UHFFFAOYSA-N
XLogP2.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.40
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

2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115548779
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 115930947
2-hydroxy-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 61073826
2-bromo-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113338886
2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 115930932
N-[[(3R)-oxan-3-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 94194267
4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396604
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
N-(cyclohexylmethyl)-2-hydrazinyl-3-nitrobenzamide
CID 115937120
4-amino-2-chloro-N-(oxan-3-ylmethyl)benzamide
CID 61140038
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide?
The IUPAC name of 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide (CID 115931070) is 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide is O=C(NCC1CCCOC1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide?
The InChIKey is RPOZFLILNHSDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-12-10(4-1-5-11(12)16(18)19)13(17)15-7-9-3-2-6-20-8-9/h1,4-5,9H,2-3,6-8H2,(H,15,17).
What are the key properties of 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide?
2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide has a molecular weight of 298.73 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide is sourced from PubChem (CID 115931070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).