5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid

C12H11BrN4O4 — CID 106402962

IUPAC5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1nc(CNC(=O)Nc2ccc(Br)cc2C(=O)O)no1
InChIInChI=1S/C12H11BrN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-3-2-7(13)4-8(9)11(18)19/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeyHNMNGJFZEVNEAN-UHFFFAOYSA-N
MW355.15 g/mol
LogP2.16
Rot. Bonds4

About 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid

5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106402962) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID106402962
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1nc(CNC(=O)Nc2ccc(Br)cc2C(=O)O)no1
InChIInChI=1S/C12H11BrN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-3-2-7(13)4-8(9)11(18)19/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeyHNMNGJFZEVNEAN-UHFFFAOYSA-N
XLogP2.16
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 62074372
4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402692
2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402861
5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403618
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619
4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402682
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106402593
5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 62074358
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 100665519
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid (CID 106402962) is 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid is Cc1nc(CNC(=O)Nc2ccc(Br)cc2C(=O)O)no1.
What is the InChIKey of 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is HNMNGJFZEVNEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-3-2-7(13)4-8(9)11(18)19/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20).
What are the key properties of 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 355.15 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106402962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).