3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid

C14H18BrNO4 — CID 136556632

IUPAC3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid
SMILESCOCC(C)(C)N(C)C(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H18BrNO4/c1-14(2,8-20-4)16(3)12(17)9-5-10(13(18)19)7-11(15)6-9/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyQIJISDHWIYFYHD-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.64
Rot. Bonds5

About 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid

3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid (PubChem CID 136556632) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid
PubChem CID136556632
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid
SMILESCOCC(C)(C)N(C)C(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H18BrNO4/c1-14(2,8-20-4)16(3)12(17)9-5-10(13(18)19)7-11(15)6-9/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyQIJISDHWIYFYHD-UHFFFAOYSA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid?
The IUPAC name of 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid (CID 136556632) is 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid is COCC(C)(C)N(C)C(=O)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid?
The InChIKey is QIJISDHWIYFYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2,8-20-4)16(3)12(17)9-5-10(13(18)19)7-11(15)6-9/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid?
3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 136556632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).