5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid

C12H8BrN3O3 — CID 107799384

IUPAC5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NCc1cc(C(=O)O)no1
InChIInChI=1S/C12H8BrN3O3/c13-8-2-1-7(5-14)10(3-8)15-6-9-4-11(12(17)18)16-19-9/h1-4,15H,6H2,(H,17,18)
InChIKeyQAWIMQALLPATFJ-UHFFFAOYSA-N
MW322.12 g/mol
LogP2.62
Rot. Bonds4

About 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid

5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 107799384) has the molecular formula C12H8BrN3O3 and a molecular weight of 322.12 g/mol. Its IUPAC name is 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID107799384
Molecular FormulaC12H8BrN3O3
Molecular Weight322.12 g/mol
Exact Mass320.97
IUPAC Name5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NCc1cc(C(=O)O)no1
InChIInChI=1S/C12H8BrN3O3/c13-8-2-1-7(5-14)10(3-8)15-6-9-4-11(12(17)18)16-19-9/h1-4,15H,6H2,(H,17,18)
InChIKeyQAWIMQALLPATFJ-UHFFFAOYSA-N
XLogP2.62
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile
CID 107797741
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107797435
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114002509
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid
CID 114901173
4-[(5-bromo-2-cyanophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 107800302
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
5-[(4-bromophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397806

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid (CID 107799384) is 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid is N#Cc1ccc(Br)cc1NCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is QAWIMQALLPATFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3/c13-8-2-1-7(5-14)10(3-8)15-6-9-4-11(12(17)18)16-19-9/h1-4,15H,6H2,(H,17,18).
What are the key properties of 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 322.12 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107799384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).