(3-oxocyclohexen-1-yl) 2-nitrobenzoate

C13H11NO5 — CID 11021637

IUPAC(3-oxocyclohexen-1-yl) 2-nitrobenzoate
SMILESO=C1C=C(OC(=O)c2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H11NO5/c15-9-4-3-5-10(8-9)19-13(16)11-6-1-2-7-12(11)14(17)18/h1-2,6-8H,3-5H2
InChIKeyALLPUQUHLQFBKG-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.39
Rot. Bonds3

About (3-oxocyclohexen-1-yl) 2-nitrobenzoate

(3-oxocyclohexen-1-yl) 2-nitrobenzoate (PubChem CID 11021637) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-nitrobenzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-nitrobenzoate
PubChem CID11021637
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(3-oxocyclohexen-1-yl) 2-nitrobenzoate
SMILESO=C1C=C(OC(=O)c2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H11NO5/c15-9-4-3-5-10(8-9)19-13(16)11-6-1-2-7-12(11)14(17)18/h1-2,6-8H,3-5H2
InChIKeyALLPUQUHLQFBKG-UHFFFAOYSA-N
XLogP2.39
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.39
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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Related Compounds

(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
cyano 2-nitrobenzoate
CID 154624336
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
benzene;2-nitrobenzoic acid
CID 19891435
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2-nitrobenzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-nitrobenzoate (CID 11021637) is (3-oxocyclohexen-1-yl) 2-nitrobenzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-nitrobenzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-nitrobenzoate is O=C1C=C(OC(=O)c2ccccc2[N+](=O)[O-])CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-nitrobenzoate?
The InChIKey is ALLPUQUHLQFBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c15-9-4-3-5-10(8-9)19-13(16)11-6-1-2-7-12(11)14(17)18/h1-2,6-8H,3-5H2.
What are the key properties of (3-oxocyclohexen-1-yl) 2-nitrobenzoate?
(3-oxocyclohexen-1-yl) 2-nitrobenzoate has a molecular weight of 261.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 2-nitrobenzoate is sourced from PubChem (CID 11021637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).