2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid

C12H12ClNO5 — CID 103272753

IUPAC2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid
SMILESO=C(O)CC1(Oc2cc([N+](=O)[O-])ccc2Cl)CCC1
InChIInChI=1S/C12H12ClNO5/c13-9-3-2-8(14(17)18)6-10(9)19-12(4-1-5-12)7-11(15)16/h2-3,6H,1,4-5,7H2,(H,15,16)
InChIKeyKUDOYPUGMQQIFJ-UHFFFAOYSA-N
MW285.68 g/mol
LogP3.02
Rot. Bonds5

About 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid

2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid (PubChem CID 103272753) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid
PubChem CID103272753
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid
SMILESO=C(O)CC1(Oc2cc([N+](=O)[O-])ccc2Cl)CCC1
InChIInChI=1S/C12H12ClNO5/c13-9-3-2-8(14(17)18)6-10(9)19-12(4-1-5-12)7-11(15)16/h2-3,6H,1,4-5,7H2,(H,15,16)
InChIKeyKUDOYPUGMQQIFJ-UHFFFAOYSA-N
XLogP3.02
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 53.02
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid (CID 103272753) is 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid is O=C(O)CC1(Oc2cc([N+](=O)[O-])ccc2Cl)CCC1.
What is the InChIKey of 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid?
The InChIKey is KUDOYPUGMQQIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-9-3-2-8(14(17)18)6-10(9)19-12(4-1-5-12)7-11(15)16/h2-3,6H,1,4-5,7H2,(H,15,16).
What are the key properties of 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid?
2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid has a molecular weight of 285.68 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid is sourced from PubChem (CID 103272753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).