methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate

C13H14ClNO5 — CID 103272752

IUPACmethyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(Oc2cc([N+](=O)[O-])ccc2Cl)CCC1
InChIInChI=1S/C13H14ClNO5/c1-19-12(16)8-13(5-2-6-13)20-11-7-9(15(17)18)3-4-10(11)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyFMUAFDNWSFXWTH-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate

methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate (PubChem CID 103272752) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate
PubChem CID103272752
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Namemethyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(Oc2cc([N+](=O)[O-])ccc2Cl)CCC1
InChIInChI=1S/C13H14ClNO5/c1-19-12(16)8-13(5-2-6-13)20-11-7-9(15(17)18)3-4-10(11)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyFMUAFDNWSFXWTH-UHFFFAOYSA-N
XLogP3.11
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.11
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-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid
CID 103272753
methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate
CID 20848245
methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752
3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66353129
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
3-(2-chloro-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79644677
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate (CID 103272752) is methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate is COC(=O)CC1(Oc2cc([N+](=O)[O-])ccc2Cl)CCC1.
What is the InChIKey of methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate?
The InChIKey is FMUAFDNWSFXWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-19-12(16)8-13(5-2-6-13)20-11-7-9(15(17)18)3-4-10(11)14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate?
methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate has a molecular weight of 299.71 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate is sourced from PubChem (CID 103272752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).