(2-chloro-3-cyanocyclopropyl) benzoate

C11H8ClNO2 — CID 67366525

IUPAC(2-chloro-3-cyanocyclopropyl) benzoate
SMILESN#CC1C(Cl)C1OC(=O)c1ccccc1
InChIInChI=1S/C11H8ClNO2/c12-9-8(6-13)10(9)15-11(14)7-4-2-1-3-5-7/h1-5,8-10H
InChIKeyFAKABGLIRRLAHG-UHFFFAOYSA-N
MW221.64 g/mol
LogP1.97
Rot. Bonds2

About (2-chloro-3-cyanocyclopropyl) benzoate

(2-chloro-3-cyanocyclopropyl) benzoate (PubChem CID 67366525) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is (2-chloro-3-cyanocyclopropyl) benzoate.

Molecular Properties

Compound Name(2-chloro-3-cyanocyclopropyl) benzoate
PubChem CID67366525
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name(2-chloro-3-cyanocyclopropyl) benzoate
SMILESN#CC1C(Cl)C1OC(=O)c1ccccc1
InChIInChI=1S/C11H8ClNO2/c12-9-8(6-13)10(9)15-11(14)7-4-2-1-3-5-7/h1-5,8-10H
InChIKeyFAKABGLIRRLAHG-UHFFFAOYSA-N
XLogP1.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2R,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 124556174
[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 154776282
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 11392114
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate
CID 67675297

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-cyanocyclopropyl) benzoate?
The IUPAC name of (2-chloro-3-cyanocyclopropyl) benzoate (CID 67366525) is (2-chloro-3-cyanocyclopropyl) benzoate.
What is the SMILES notation for (2-chloro-3-cyanocyclopropyl) benzoate?
The canonical SMILES for (2-chloro-3-cyanocyclopropyl) benzoate is N#CC1C(Cl)C1OC(=O)c1ccccc1.
What is the InChIKey of (2-chloro-3-cyanocyclopropyl) benzoate?
The InChIKey is FAKABGLIRRLAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-9-8(6-13)10(9)15-11(14)7-4-2-1-3-5-7/h1-5,8-10H.
What are the key properties of (2-chloro-3-cyanocyclopropyl) benzoate?
(2-chloro-3-cyanocyclopropyl) benzoate has a molecular weight of 221.64 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-cyanocyclopropyl) benzoate is sourced from PubChem (CID 67366525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).