4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane

C13H16ClNO3 — CID 114822953

IUPAC4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane
SMILESCC1CC(C(Cl)Cc2ccccc2[N+](=O)[O-])CO1
InChIInChI=1S/C13H16ClNO3/c1-9-6-11(8-18-9)12(14)7-10-4-2-3-5-13(10)15(16)17/h2-5,9,11-12H,6-8H2,1H3
InChIKeyFMEVCBSVQBNLOP-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.17
Rot. Bonds4

About 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane

4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane (PubChem CID 114822953) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane.

Molecular Properties

Compound Name4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane
PubChem CID114822953
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane
SMILESCC1CC(C(Cl)Cc2ccccc2[N+](=O)[O-])CO1
InChIInChI=1S/C13H16ClNO3/c1-9-6-11(8-18-9)12(14)7-10-4-2-3-5-13(10)15(16)17/h2-5,9,11-12H,6-8H2,1H3
InChIKeyFMEVCBSVQBNLOP-UHFFFAOYSA-N
XLogP3.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol
CID 114822901
2-[1-chloro-2-(2-nitrophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63519705
3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane
CID 79763460
[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane
CID 114458957
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-[2-chloro-3-(3-ethoxycyclobutyl)propyl]-2-nitrobenzene
CID 103166478
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
2-[1-chloro-2-(2-nitrophenyl)ethyl]-5-ethylfuran
CID 79083955
2-(2-nitrophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 66475379

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane?
The IUPAC name of 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane (CID 114822953) is 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane.
What is the SMILES notation for 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane?
The canonical SMILES for 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane is CC1CC(C(Cl)Cc2ccccc2[N+](=O)[O-])CO1.
What is the InChIKey of 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane?
The InChIKey is FMEVCBSVQBNLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-6-11(8-18-9)12(14)7-10-4-2-3-5-13(10)15(16)17/h2-5,9,11-12H,6-8H2,1H3.
What are the key properties of 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane?
4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane has a molecular weight of 269.73 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane is sourced from PubChem (CID 114822953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).