2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile

C14H8BrN3O — CID 59035286

IUPAC2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(Nc3ccc(Br)cc3)nc2c1
InChIInChI=1S/C14H8BrN3O/c15-10-2-4-11(5-3-10)17-14-18-12-7-9(8-16)1-6-13(12)19-14/h1-7H,(H,17,18)
InChIKeyUBQVYPQHIWDXOZ-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.21
Rot. Bonds2

About 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile

2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile (PubChem CID 59035286) has the molecular formula C14H8BrN3O and a molecular weight of 314.14 g/mol. Its IUPAC name is 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile
PubChem CID59035286
Molecular FormulaC14H8BrN3O
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(Nc3ccc(Br)cc3)nc2c1
InChIInChI=1S/C14H8BrN3O/c15-10-2-4-11(5-3-10)17-14-18-12-7-9(8-16)1-6-13(12)19-14/h1-7H,(H,17,18)
InChIKeyUBQVYPQHIWDXOZ-UHFFFAOYSA-N
XLogP4.21
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile (CID 59035286) is 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile is N#Cc1ccc2oc(Nc3ccc(Br)cc3)nc2c1.
What is the InChIKey of 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile?
The InChIKey is UBQVYPQHIWDXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O/c15-10-2-4-11(5-3-10)17-14-18-12-7-9(8-16)1-6-13(12)19-14/h1-7H,(H,17,18).
What are the key properties of 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile?
2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile has a molecular weight of 314.14 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 59035286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).