2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid

C10H7BrN4O4 — CID 62688383

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid
SMILESNc1nonc1C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C10H7BrN4O4/c11-4-1-2-6(5(3-4)10(17)18)13-9(16)7-8(12)15-19-14-7/h1-3H,(H2,12,15)(H,13,16)(H,17,18)
InChIKeyGROXUIJPQDNLOM-UHFFFAOYSA-N
MW327.09 g/mol
LogP1.36
Rot. Bonds3

About 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid (PubChem CID 62688383) has the molecular formula C10H7BrN4O4 and a molecular weight of 327.09 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid
PubChem CID62688383
Molecular FormulaC10H7BrN4O4
Molecular Weight327.09 g/mol
Exact Mass325.97
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid
SMILESNc1nonc1C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C10H7BrN4O4/c11-4-1-2-6(5(3-4)10(17)18)13-9(16)7-8(12)15-19-14-7/h1-3H,(H2,12,15)(H,13,16)(H,17,18)
InChIKeyGROXUIJPQDNLOM-UHFFFAOYSA-N
XLogP1.36
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.09
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-bromobenzoic acid
CID 62686543
4-amino-N-(4-bromo-2-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687389
4-amino-N-(4-bromo-2-ethylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 81292624
4-amino-N-(2-carbamoylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688483
4-amino-N-(2-chloro-4-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687766
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-amino-2-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367733
5-bromo-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702530
4-amino-N-(2,4,5-trichlorophenyl)-1,2,5-oxadiazole-3-carboxamide
CID 55103950
5-bromo-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674832
5-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
CID 45434249
5-bromo-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 62072760

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid (CID 62688383) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid is Nc1nonc1C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid?
The InChIKey is GROXUIJPQDNLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O4/c11-4-1-2-6(5(3-4)10(17)18)13-9(16)7-8(12)15-19-14-7/h1-3H,(H2,12,15)(H,13,16)(H,17,18).
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid has a molecular weight of 327.09 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-5-bromobenzoic acid is sourced from PubChem (CID 62688383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).