3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid

C13H12BrNO3 — CID 65496714

IUPAC3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
SMILESN#CCC1(COc2c(Br)cccc2C(=O)O)CC1
InChIInChI=1S/C13H12BrNO3/c14-10-3-1-2-9(12(16)17)11(10)18-8-13(4-5-13)6-7-15/h1-3H,4-6,8H2,(H,16,17)
InChIKeyFTHPQBDBWGRVRU-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.22
Rot. Bonds5

About 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid

3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid (PubChem CID 65496714) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
PubChem CID65496714
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
SMILESN#CCC1(COc2c(Br)cccc2C(=O)O)CC1
InChIInChI=1S/C13H12BrNO3/c14-10-3-1-2-9(12(16)17)11(10)18-8-13(4-5-13)6-7-15/h1-3H,4-6,8H2,(H,16,17)
InChIKeyFTHPQBDBWGRVRU-UHFFFAOYSA-N
XLogP3.22
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
CID 77071699
2-[1-[[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65481504
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid
CID 117095945
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115957049
1,3-dibromo-2-[[1-(bromomethyl)cyclopropyl]methoxy]benzene
CID 65008634
2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid
CID 107341391
2-[1-[[2-(chloromethyl)-6-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 112613357
1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 65496320
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107116283

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid (CID 65496714) is 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid is N#CCC1(COc2c(Br)cccc2C(=O)O)CC1.
What is the InChIKey of 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid?
The InChIKey is FTHPQBDBWGRVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-10-3-1-2-9(12(16)17)11(10)18-8-13(4-5-13)6-7-15/h1-3H,4-6,8H2,(H,16,17).
What are the key properties of 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid?
3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid has a molecular weight of 310.15 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid is sourced from PubChem (CID 65496714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).