oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate

C12H12ClNO5 — CID 60643030

IUPACoxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
SMILESO=C(OCC1CCCO1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO5/c13-8-3-4-11(14(16)17)10(6-8)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2
InChIKeyQACLHMGGHNHTCO-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.58
Rot. Bonds4

About oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate

oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate (PubChem CID 60643030) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
PubChem CID60643030
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Nameoxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
SMILESO=C(OCC1CCCO1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO5/c13-8-3-4-11(14(16)17)10(6-8)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2
InChIKeyQACLHMGGHNHTCO-UHFFFAOYSA-N
XLogP2.58
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 8604071
oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
CID 103741476
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
N-[5-chloro-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-2-nitrobenzamide
CID 40771307
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate
CID 103916946
oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
CID 107018460
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2653769
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate?
The IUPAC name of oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate (CID 60643030) is oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate is O=C(OCC1CCCO1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate?
The InChIKey is QACLHMGGHNHTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-8-3-4-11(14(16)17)10(6-8)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2.
What are the key properties of oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate?
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate has a molecular weight of 285.68 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 60643030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).