methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate

C15H14BrNO4 — CID 163371034

IUPACmethyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate
SMILESCCOC(=O)C1CC1(C#N)c1cc(Br)ccc1C(=O)OC
InChIInChI=1S/C15H14BrNO4/c1-3-21-14(19)12-7-15(12,8-17)11-6-9(16)4-5-10(11)13(18)20-2/h4-6,12H,3,7H2,1-2H3
InChIKeyMOVZDQAKMGXRSD-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.58
Rot. Bonds4

About methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate

methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate (PubChem CID 163371034) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate
PubChem CID163371034
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namemethyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate
SMILESCCOC(=O)C1CC1(C#N)c1cc(Br)ccc1C(=O)OC
InChIInChI=1S/C15H14BrNO4/c1-3-21-14(19)12-7-15(12,8-17)11-6-9(16)4-5-10(11)13(18)20-2/h4-6,12H,3,7H2,1-2H3
InChIKeyMOVZDQAKMGXRSD-UHFFFAOYSA-N
XLogP2.58
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate?
The IUPAC name of methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate (CID 163371034) is methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate?
The canonical SMILES for methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate is CCOC(=O)C1CC1(C#N)c1cc(Br)ccc1C(=O)OC.
What is the InChIKey of methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate?
The InChIKey is MOVZDQAKMGXRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-3-21-14(19)12-7-15(12,8-17)11-6-9(16)4-5-10(11)13(18)20-2/h4-6,12H,3,7H2,1-2H3.
What are the key properties of methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate?
methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate has a molecular weight of 352.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate is sourced from PubChem (CID 163371034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).