2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid

C11H8BrN3O3 — CID 170320280

IUPAC2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C11H8BrN3O3/c12-6-1-2-9-7(3-6)15-11(18-9)8(4-13)14-5-10(16)17/h1-3,8,14H,5H2,(H,16,17)
InChIKeyVKWRZNQKBCOVQA-UHFFFAOYSA-N
MW310.11 g/mol
LogP1.83
Rot. Bonds4

About 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid

2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid (PubChem CID 170320280) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid
PubChem CID170320280
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Name2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C11H8BrN3O3/c12-6-1-2-9-7(3-6)15-11(18-9)8(4-13)14-5-10(16)17/h1-3,8,14H,5H2,(H,16,17)
InChIKeyVKWRZNQKBCOVQA-UHFFFAOYSA-N
XLogP1.83
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(dichloromethyl)-1,3-benzoxazole
CID 119086181
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84640590
2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid
CID 118842739
2-[[cyano-(3-hydroxyphenyl)methyl]amino]acetic acid
CID 84816456
N-[(5-bromo-1,3-benzoxazol-2-yl)methyl]propanamide
CID 122158303
5-bromo-2-(chloromethyl)-1,3-benzoxazole
CID 14204208
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
2-(5-formyl-1,3-benzoxazol-2-yl)-2-hydroxyacetic acid
CID 118842817
2-(propan-2-ylamino)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)acetamide
CID 60843076
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393
2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 142681394

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid?
The IUPAC name of 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid (CID 170320280) is 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid?
The canonical SMILES for 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid is N#CC(NCC(=O)O)c1nc2cc(Br)ccc2o1.
What is the InChIKey of 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid?
The InChIKey is VKWRZNQKBCOVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c12-6-1-2-9-7(3-6)15-11(18-9)8(4-13)14-5-10(16)17/h1-3,8,14H,5H2,(H,16,17).
What are the key properties of 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid?
2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid has a molecular weight of 310.11 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid is sourced from PubChem (CID 170320280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).