4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile

C11H8BrN3O — CID 107797741

IUPAC4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1cnco1
InChIInChI=1S/C11H8BrN3O/c12-9-2-1-8(4-13)11(3-9)15-6-10-5-14-7-16-10/h1-3,5,7,15H,6H2
InChIKeyKCGXXWUPYBTNSX-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.92
Rot. Bonds3

About 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile

4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile (PubChem CID 107797741) has the molecular formula C11H8BrN3O and a molecular weight of 278.11 g/mol. Its IUPAC name is 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile
PubChem CID107797741
Molecular FormulaC11H8BrN3O
Molecular Weight278.11 g/mol
Exact Mass276.99
IUPAC Name4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1cnco1
InChIInChI=1S/C11H8BrN3O/c12-9-2-1-8(4-13)11(3-9)15-6-10-5-14-7-16-10/h1-3,5,7,15H,6H2
InChIKeyKCGXXWUPYBTNSX-UHFFFAOYSA-N
XLogP2.92
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556069
5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 107799384
2-(benzylamino)-4-bromobenzonitrile
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2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
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4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
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CID 155894207
4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 107797762
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
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4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
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3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile
CID 113460317
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile (CID 107797741) is 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile is N#Cc1ccc(Br)cc1NCc1cnco1.
What is the InChIKey of 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile?
The InChIKey is KCGXXWUPYBTNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O/c12-9-2-1-8(4-13)11(3-9)15-6-10-5-14-7-16-10/h1-3,5,7,15H,6H2.
What are the key properties of 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile?
4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile has a molecular weight of 278.11 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,3-oxazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 107797741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).