methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate

C18H20ClN3O2 — CID 123691121

IUPACmethyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2ccc3n[nH]nc3c2C(Cl)C2CC2)CC1
InChIInChI=1S/C18H20ClN3O2/c1-24-18(23)12-6-2-10(3-7-12)13-8-9-14-17(21-22-20-14)15(13)16(19)11-4-5-11/h2,8-9,11-12,16H,3-7H2,1H3,(H,20,21,22)
InChIKeyXUZXDRUDEMZCHE-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.00
Rot. Bonds4

About methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate

methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 123691121) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
PubChem CID123691121
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Namemethyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2ccc3n[nH]nc3c2C(Cl)C2CC2)CC1
InChIInChI=1S/C18H20ClN3O2/c1-24-18(23)12-6-2-10(3-7-12)13-8-9-14-17(21-22-20-14)15(13)16(19)11-4-5-11/h2,8-9,11-12,16H,3-7H2,1H3,(H,20,21,22)
InChIKeyXUZXDRUDEMZCHE-UHFFFAOYSA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 142612409
methyl 4-pyrazolo[1,5-a]pyridin-4-ylcyclohex-3-ene-1-carboxylate
CID 135240722
methyl (1R)-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
CID 102330651
methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986864
methyl 4-fluorocyclohex-3-ene-1-carboxylate
CID 14365666
ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 177244801
ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485050
ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 67443876
ethyl 4-(5-fluoro-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485013
ethyl 4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)cyclohex-3-ene-1-carboxylate
CID 90182158
methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate
CID 176914511
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate (CID 123691121) is methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=C(c2ccc3n[nH]nc3c2C(Cl)C2CC2)CC1.
What is the InChIKey of methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is XUZXDRUDEMZCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-24-18(23)12-6-2-10(3-7-12)13-8-9-14-17(21-22-20-14)15(13)16(19)11-4-5-11/h2,8-9,11-12,16H,3-7H2,1H3,(H,20,21,22).
What are the key properties of methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate?
methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 345.83 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 123691121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).