2-[(3-chloro-2-nitrophenoxy)methyl]oxane

C12H14ClNO4 — CID 113458787

IUPAC2-[(3-chloro-2-nitrophenoxy)methyl]oxane
SMILESO=[N+]([O-])c1c(Cl)cccc1OCC1CCCCO1
InChIInChI=1S/C12H14ClNO4/c13-10-5-3-6-11(12(10)14(15)16)18-8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2
InChIKeyOLLILXROGNCLCQ-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.20
Rot. Bonds4

About 2-[(3-chloro-2-nitrophenoxy)methyl]oxane

2-[(3-chloro-2-nitrophenoxy)methyl]oxane (PubChem CID 113458787) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[(3-chloro-2-nitrophenoxy)methyl]oxane.

Molecular Properties

Compound Name2-[(3-chloro-2-nitrophenoxy)methyl]oxane
PubChem CID113458787
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-[(3-chloro-2-nitrophenoxy)methyl]oxane
SMILESO=[N+]([O-])c1c(Cl)cccc1OCC1CCCCO1
InChIInChI=1S/C12H14ClNO4/c13-10-5-3-6-11(12(10)14(15)16)18-8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2
InChIKeyOLLILXROGNCLCQ-UHFFFAOYSA-N
XLogP3.20
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
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

4-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458811
2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
CID 113459399
2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 62497722
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane
CID 106494838
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
CID 26189169
2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
1-[3-chloro-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608637
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-nitrophenoxy)methyl]oxane?
The IUPAC name of 2-[(3-chloro-2-nitrophenoxy)methyl]oxane (CID 113458787) is 2-[(3-chloro-2-nitrophenoxy)methyl]oxane.
What is the SMILES notation for 2-[(3-chloro-2-nitrophenoxy)methyl]oxane?
The canonical SMILES for 2-[(3-chloro-2-nitrophenoxy)methyl]oxane is O=[N+]([O-])c1c(Cl)cccc1OCC1CCCCO1.
What is the InChIKey of 2-[(3-chloro-2-nitrophenoxy)methyl]oxane?
The InChIKey is OLLILXROGNCLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-10-5-3-6-11(12(10)14(15)16)18-8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2.
What are the key properties of 2-[(3-chloro-2-nitrophenoxy)methyl]oxane?
2-[(3-chloro-2-nitrophenoxy)methyl]oxane has a molecular weight of 271.70 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-nitrophenoxy)methyl]oxane is sourced from PubChem (CID 113458787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).