(2-oxocyclohexyl) 5-chloro-2-nitrobenzoate

C13H12ClNO5 — CID 5145607

IUPAC(2-oxocyclohexyl) 5-chloro-2-nitrobenzoate
SMILESO=C(OC1CCCCC1=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClNO5/c14-8-5-6-10(15(18)19)9(7-8)13(17)20-12-4-2-1-3-11(12)16/h5-7,12H,1-4H2
InChIKeyMYXGWFGLQBIASF-UHFFFAOYSA-N
MW297.69 g/mol
LogP2.92
Rot. Bonds3

About (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate

(2-oxocyclohexyl) 5-chloro-2-nitrobenzoate (PubChem CID 5145607) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 5-chloro-2-nitrobenzoate
PubChem CID5145607
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name(2-oxocyclohexyl) 5-chloro-2-nitrobenzoate
SMILESO=C(OC1CCCCC1=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClNO5/c14-8-5-6-10(15(18)19)9(7-8)13(17)20-12-4-2-1-3-11(12)16/h5-7,12H,1-4H2
InChIKeyMYXGWFGLQBIASF-UHFFFAOYSA-N
XLogP2.92
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 52.92
H-Bond Donors ≤ 50
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 (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate?
The IUPAC name of (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate (CID 5145607) is (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate?
The canonical SMILES for (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate is O=C(OC1CCCCC1=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate?
The InChIKey is MYXGWFGLQBIASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c14-8-5-6-10(15(18)19)9(7-8)13(17)20-12-4-2-1-3-11(12)16/h5-7,12H,1-4H2.
What are the key properties of (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate?
(2-oxocyclohexyl) 5-chloro-2-nitrobenzoate has a molecular weight of 297.69 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 5145607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).