1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid

C12H14BrNO2 — CID 117457005

IUPAC1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)c1ccc(C2(C(=O)O)CC2)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-14(2)10-4-3-8(7-9(10)13)12(5-6-12)11(15)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyZMTUAGYHFHGMFV-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.63
Rot. Bonds3

About 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid

1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117457005) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117457005
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)c1ccc(C2(C(=O)O)CC2)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-14(2)10-4-3-8(7-9(10)13)12(5-6-12)11(15)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyZMTUAGYHFHGMFV-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid (CID 117457005) is 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid is CN(C)c1ccc(C2(C(=O)O)CC2)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZMTUAGYHFHGMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-14(2)10-4-3-8(7-9(10)13)12(5-6-12)11(15)16/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 284.15 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117457005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).