2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid

C12H15BrN2O4 — CID 102699767

IUPAC2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
SMILESCOC(C)CNC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H15BrN2O4/c1-7(19-2)6-14-12(18)15-8-3-4-10(13)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYEQYKVJTDHRWSQ-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.30
Rot. Bonds5

About 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid

2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid (PubChem CID 102699767) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
PubChem CID102699767
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
SMILESCOC(C)CNC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H15BrN2O4/c1-7(19-2)6-14-12(18)15-8-3-4-10(13)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYEQYKVJTDHRWSQ-UHFFFAOYSA-N
XLogP2.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
CID 113480363
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
CID 127586988
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid (CID 102699767) is 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid is COC(C)CNC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid?
The InChIKey is YEQYKVJTDHRWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7(19-2)6-14-12(18)15-8-3-4-10(13)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid?
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid has a molecular weight of 331.17 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 102699767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).