2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid

C14H18BrNO2 — CID 115297004

IUPAC2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid
SMILESCCC1(CC)CN(c2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-3-14(4-2)8-16(9-14)10-5-6-12(15)11(7-10)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyVACKLBRBBMQIOO-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.77
Rot. Bonds4

About 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid

2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid (PubChem CID 115297004) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid
PubChem CID115297004
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid
SMILESCCC1(CC)CN(c2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-3-14(4-2)8-16(9-14)10-5-6-12(15)11(7-10)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyVACKLBRBBMQIOO-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid (CID 115297004) is 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid is CCC1(CC)CN(c2ccc(Br)c(C(=O)O)c2)C1.
What is the InChIKey of 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid?
The InChIKey is VACKLBRBBMQIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-14(4-2)8-16(9-14)10-5-6-12(15)11(7-10)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid?
2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid has a molecular weight of 312.21 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 115297004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).