2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid

C14H13BrN2O4 — CID 115296876

IUPAC2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(Br)c(C(=O)O)c2)o1
InChIInChI=1S/C14H13BrN2O4/c1-8-2-4-10(21-8)7-16-14(20)17-9-3-5-12(15)11(6-9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWYTYQJBQIIOITG-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.37
Rot. Bonds4

About 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid

2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 115296876) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID115296876
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(Br)c(C(=O)O)c2)o1
InChIInChI=1S/C14H13BrN2O4/c1-8-2-4-10(21-8)7-16-14(20)17-9-3-5-12(15)11(6-9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWYTYQJBQIIOITG-UHFFFAOYSA-N
XLogP3.37
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742
1-[(5-methylfuran-2-yl)methyl]-3-naphthalen-2-ylurea
CID 74228702
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
5-iodo-2-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63111988
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 115296846
1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylfuran-2-yl)methyl]urea
CID 62524269
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid (CID 115296876) is 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid is Cc1ccc(CNC(=O)Nc2ccc(Br)c(C(=O)O)c2)o1.
What is the InChIKey of 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is WYTYQJBQIIOITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-8-2-4-10(21-8)7-16-14(20)17-9-3-5-12(15)11(6-9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 353.17 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 115296876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).