4-[(3-chloro-2-nitrophenoxy)methyl]oxane

C12H14ClNO4 — CID 113458811

IUPAC4-[(3-chloro-2-nitrophenoxy)methyl]oxane
SMILESO=[N+]([O-])c1c(Cl)cccc1OCC1CCOCC1
InChIInChI=1S/C12H14ClNO4/c13-10-2-1-3-11(12(10)14(15)16)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2
InChIKeySGIKJDJBKUPGJO-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.05
Rot. Bonds4

About 4-[(3-chloro-2-nitrophenoxy)methyl]oxane

4-[(3-chloro-2-nitrophenoxy)methyl]oxane (PubChem CID 113458811) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-[(3-chloro-2-nitrophenoxy)methyl]oxane.

Molecular Properties

Compound Name4-[(3-chloro-2-nitrophenoxy)methyl]oxane
PubChem CID113458811
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name4-[(3-chloro-2-nitrophenoxy)methyl]oxane
SMILESO=[N+]([O-])c1c(Cl)cccc1OCC1CCOCC1
InChIInChI=1S/C12H14ClNO4/c13-10-2-1-3-11(12(10)14(15)16)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2
InChIKeySGIKJDJBKUPGJO-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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

2-nitro-3-(oxan-4-ylmethoxy)aniline
CID 80879794
2-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458787
2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
CID 113459399
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
2-chloro-6-(oxolan-3-ylmethoxy)aniline
CID 104835038
3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
CID 104839552
4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
CID 62385138
4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
CID 82000280
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-nitrophenoxy)methyl]oxane?
The IUPAC name of 4-[(3-chloro-2-nitrophenoxy)methyl]oxane (CID 113458811) is 4-[(3-chloro-2-nitrophenoxy)methyl]oxane.
What is the SMILES notation for 4-[(3-chloro-2-nitrophenoxy)methyl]oxane?
The canonical SMILES for 4-[(3-chloro-2-nitrophenoxy)methyl]oxane is O=[N+]([O-])c1c(Cl)cccc1OCC1CCOCC1.
What is the InChIKey of 4-[(3-chloro-2-nitrophenoxy)methyl]oxane?
The InChIKey is SGIKJDJBKUPGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-10-2-1-3-11(12(10)14(15)16)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2.
What are the key properties of 4-[(3-chloro-2-nitrophenoxy)methyl]oxane?
4-[(3-chloro-2-nitrophenoxy)methyl]oxane has a molecular weight of 271.70 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-nitrophenoxy)methyl]oxane is sourced from PubChem (CID 113458811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).