(4-chloro-2-methylphenyl) cyclobutanecarboxylate

C12H13ClO2 — CID 78768517

IUPAC(4-chloro-2-methylphenyl) cyclobutanecarboxylate
SMILESCc1cc(Cl)ccc1OC(=O)C1CCC1
InChIInChI=1S/C12H13ClO2/c1-8-7-10(13)5-6-11(8)15-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyGIVNORQNBLQASU-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.35
Rot. Bonds2

About (4-chloro-2-methylphenyl) cyclobutanecarboxylate

(4-chloro-2-methylphenyl) cyclobutanecarboxylate (PubChem CID 78768517) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) cyclobutanecarboxylate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) cyclobutanecarboxylate
PubChem CID78768517
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(4-chloro-2-methylphenyl) cyclobutanecarboxylate
SMILESCc1cc(Cl)ccc1OC(=O)C1CCC1
InChIInChI=1S/C12H13ClO2/c1-8-7-10(13)5-6-11(8)15-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyGIVNORQNBLQASU-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 134042885
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
(4-chloro-2-methylphenyl) (3R)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 51870501
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
(2,4,6-trichlorophenyl) cyclobutanecarboxylate
CID 55335063
N-[5-chloro-2-(4-chloro-2,6-dimethylphenoxy)phenyl]cyclopentanecarboxamide
CID 7941987
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7698634
(6-chloro-2-pyridinyl) cyclobutanecarboxylate
CID 174618359
2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid
CID 116819583
(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
CID 118119078

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) cyclobutanecarboxylate?
The IUPAC name of (4-chloro-2-methylphenyl) cyclobutanecarboxylate (CID 78768517) is (4-chloro-2-methylphenyl) cyclobutanecarboxylate.
What is the SMILES notation for (4-chloro-2-methylphenyl) cyclobutanecarboxylate?
The canonical SMILES for (4-chloro-2-methylphenyl) cyclobutanecarboxylate is Cc1cc(Cl)ccc1OC(=O)C1CCC1.
What is the InChIKey of (4-chloro-2-methylphenyl) cyclobutanecarboxylate?
The InChIKey is GIVNORQNBLQASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-8-7-10(13)5-6-11(8)15-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl) cyclobutanecarboxylate?
(4-chloro-2-methylphenyl) cyclobutanecarboxylate has a molecular weight of 224.69 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) cyclobutanecarboxylate is sourced from PubChem (CID 78768517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).