2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile

C9H6BrN3O — CID 130132782

IUPAC2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile
SMILESN#CC(N)c1nc2cccc(Br)c2o1
InChIInChI=1S/C9H6BrN3O/c10-5-2-1-3-7-8(5)14-9(13-7)6(12)4-11/h1-3,6H,12H2
InChIKeyDRPOREGNFDCAAC-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.11
Rot. Bonds1

About 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile

2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile (PubChem CID 130132782) has the molecular formula C9H6BrN3O and a molecular weight of 252.07 g/mol. Its IUPAC name is 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile
PubChem CID130132782
Molecular FormulaC9H6BrN3O
Molecular Weight252.07 g/mol
Exact Mass250.97
IUPAC Name2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile
SMILESN#CC(N)c1nc2cccc(Br)c2o1
InChIInChI=1S/C9H6BrN3O/c10-5-2-1-3-7-8(5)14-9(13-7)6(12)4-11/h1-3,6H,12H2
InChIKeyDRPOREGNFDCAAC-UHFFFAOYSA-N
XLogP2.11
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-2-(difluoromethyl)-1,3-benzoxazole
CID 131119022
4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine
CID 104685987
2-(7-bromo-1,3-benzoxazol-2-yl)propanoic acid
CID 83866963
3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500360
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
2-(7-bromo-1,3-benzoxazol-2-yl)propan-2-amine
CID 81494751
7-bromo-1,3-benzoxazole-2-carbaldehyde
CID 53408473
3-(7-bromo-1,3-benzoxazol-2-yl)aniline
CID 79017519
7-bromo-1,3-benzoxazole-2-sulfonyl chloride
CID 130925383
1-(2-propan-2-yl-1,3-benzoxazol-7-yl)ethanamine
CID 170958710
potassium 7-bromo-1,3-benzoxazole-2-carboxylate
CID 162763817
3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 81496235

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile?
The IUPAC name of 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile (CID 130132782) is 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile.
What is the SMILES notation for 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile?
The canonical SMILES for 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile is N#CC(N)c1nc2cccc(Br)c2o1.
What is the InChIKey of 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile?
The InChIKey is DRPOREGNFDCAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O/c10-5-2-1-3-7-8(5)14-9(13-7)6(12)4-11/h1-3,6H,12H2.
What are the key properties of 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile?
2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile has a molecular weight of 252.07 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile is sourced from PubChem (CID 130132782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).