oxan-4-yl 2-chloro-3-nitrobenzoate

C12H12ClNO5 — CID 112580718

IUPACoxan-4-yl 2-chloro-3-nitrobenzoate
SMILESO=C(OC1CCOCC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H12ClNO5/c13-11-9(2-1-3-10(11)14(16)17)12(15)19-8-4-6-18-7-5-8/h1-3,8H,4-7H2
InChIKeySIZLIBMCFHLOGV-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.58
Rot. Bonds3

About oxan-4-yl 2-chloro-3-nitrobenzoate

oxan-4-yl 2-chloro-3-nitrobenzoate (PubChem CID 112580718) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is oxan-4-yl 2-chloro-3-nitrobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 2-chloro-3-nitrobenzoate
PubChem CID112580718
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Nameoxan-4-yl 2-chloro-3-nitrobenzoate
SMILESO=C(OC1CCOCC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H12ClNO5/c13-11-9(2-1-3-10(11)14(16)17)12(15)19-8-4-6-18-7-5-8/h1-3,8H,4-7H2
InChIKeySIZLIBMCFHLOGV-UHFFFAOYSA-N
XLogP2.58
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.58
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

(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
CID 115937298
oxan-4-yl 3-amino-2-chlorobenzoate
CID 112580257
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
2-chloro-3-nitrobenzoyl bromide
CID 139677086
[(3R)-oxolan-3-yl] 2-chlorobenzoate
CID 95615058
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737
oxan-4-yl 2,6-difluoro-3-nitrobenzoate
CID 107123586
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115931070
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-chloro-3-nitrobenzoate?
The IUPAC name of oxan-4-yl 2-chloro-3-nitrobenzoate (CID 112580718) is oxan-4-yl 2-chloro-3-nitrobenzoate.
What is the SMILES notation for oxan-4-yl 2-chloro-3-nitrobenzoate?
The canonical SMILES for oxan-4-yl 2-chloro-3-nitrobenzoate is O=C(OC1CCOCC1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of oxan-4-yl 2-chloro-3-nitrobenzoate?
The InChIKey is SIZLIBMCFHLOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-11-9(2-1-3-10(11)14(16)17)12(15)19-8-4-6-18-7-5-8/h1-3,8H,4-7H2.
What are the key properties of oxan-4-yl 2-chloro-3-nitrobenzoate?
oxan-4-yl 2-chloro-3-nitrobenzoate has a molecular weight of 285.68 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-chloro-3-nitrobenzoate is sourced from PubChem (CID 112580718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).