(5-chloro-2-nitrophenoxy)cycloheptane

C13H16ClNO3 — CID 82935207

IUPAC(5-chloro-2-nitrophenoxy)cycloheptane
SMILESO=[N+]([O-])c1ccc(Cl)cc1OC1CCCCCC1
InChIInChI=1S/C13H16ClNO3/c14-10-7-8-12(15(16)17)13(9-10)18-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2
InChIKeyARWMXYQNZDPQQI-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.35
Rot. Bonds3

About (5-chloro-2-nitrophenoxy)cycloheptane

(5-chloro-2-nitrophenoxy)cycloheptane (PubChem CID 82935207) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (5-chloro-2-nitrophenoxy)cycloheptane.

Molecular Properties

Compound Name(5-chloro-2-nitrophenoxy)cycloheptane
PubChem CID82935207
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(5-chloro-2-nitrophenoxy)cycloheptane
SMILESO=[N+]([O-])c1ccc(Cl)cc1OC1CCCCCC1
InChIInChI=1S/C13H16ClNO3/c14-10-7-8-12(15(16)17)13(9-10)18-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2
InChIKeyARWMXYQNZDPQQI-UHFFFAOYSA-N
XLogP4.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-chloro-2-nitrophenoxy)cyclobutan-1-amine
CID 66352004
[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
CID 82928233
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
4-chloro-2-cyclobutyloxy-1-cyclopentyloxybenzene
CID 90887277
2-chloro-4-cyclopentyloxy-5-nitropyridine
CID 170737664
4-chloro-2-cyclohexyl-1-nitrobenzene
CID 12007670
2-chloro-1-cyclobutyloxy-3-fluoro-4-nitrobenzene
CID 166538432
5-cyclopentyloxy-2,4-dinitrophenol
CID 139703889
4-(4-chloro-2-nitrophenoxy)-1-methylpiperidine
CID 130270636
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
4-chloro-2-cyclohexyloxybenzoic acid
CID 61379499

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenoxy)cycloheptane?
The IUPAC name of (5-chloro-2-nitrophenoxy)cycloheptane (CID 82935207) is (5-chloro-2-nitrophenoxy)cycloheptane.
What is the SMILES notation for (5-chloro-2-nitrophenoxy)cycloheptane?
The canonical SMILES for (5-chloro-2-nitrophenoxy)cycloheptane is O=[N+]([O-])c1ccc(Cl)cc1OC1CCCCCC1.
What is the InChIKey of (5-chloro-2-nitrophenoxy)cycloheptane?
The InChIKey is ARWMXYQNZDPQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-10-7-8-12(15(16)17)13(9-10)18-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2.
What are the key properties of (5-chloro-2-nitrophenoxy)cycloheptane?
(5-chloro-2-nitrophenoxy)cycloheptane has a molecular weight of 269.73 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenoxy)cycloheptane is sourced from PubChem (CID 82935207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).