2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid

C9H7ClN2O3 — CID 83892632

IUPAC2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid
SMILESNC(C(=O)O)c1cc(Cl)cc2ncoc12
InChIInChI=1S/C9H7ClN2O3/c10-4-1-5(7(11)9(13)14)8-6(2-4)12-3-15-8/h1-3,7H,11H2,(H,13,14)
InChIKeyLUPXXQSSNBRRFM-UHFFFAOYSA-N
MW226.62 g/mol
LogP1.57
Rot. Bonds2

About 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid

2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid (PubChem CID 83892632) has the molecular formula C9H7ClN2O3 and a molecular weight of 226.62 g/mol. Its IUPAC name is 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid
PubChem CID83892632
Molecular FormulaC9H7ClN2O3
Molecular Weight226.62 g/mol
Exact Mass226.01
IUPAC Name2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid
SMILESNC(C(=O)O)c1cc(Cl)cc2ncoc12
InChIInChI=1S/C9H7ClN2O3/c10-4-1-5(7(11)9(13)14)8-6(2-4)12-3-15-8/h1-3,7H,11H2,(H,13,14)
InChIKeyLUPXXQSSNBRRFM-UHFFFAOYSA-N
XLogP1.57
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(5-chloro-2,3-difluorophenyl)acetic acid
CID 84788280
2-amino-2-(3,5-dichloro-2-fluorophenyl)acetic acid
CID 77129186
(2R)-2-amino-2-(2,5-dichlorophenyl)acetic acid;hydrochloride
CID 162344521
2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
CID 84695213
(2S)-2-amino-2-(4-chloro-2-hydroxyphenyl)acetic acid
CID 66510595
2-amino-2-(2-chloro-3-pyridinyl)acetic acid
CID 55270966
6,7-dichloro-1,3-benzoxazol-5-amine
CID 82230206
(2R)-2-amino-2-(6-chloro-4-cyano-3-pyridinyl)acetic acid
CID 130664455
2-amino-2-(2-chloroquinolin-3-yl)acetic acid
CID 4112789
(2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid
CID 66512891
(2S)-2-amino-2-(5-amino-2-chlorophenyl)acetic acid
CID 66510542
(2S)-2-amino-2-(2-chloro-4-fluorophenyl)acetic acid
CID 66510702

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid?
The IUPAC name of 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid (CID 83892632) is 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid?
The canonical SMILES for 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid is NC(C(=O)O)c1cc(Cl)cc2ncoc12.
What is the InChIKey of 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid?
The InChIKey is LUPXXQSSNBRRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3/c10-4-1-5(7(11)9(13)14)8-6(2-4)12-3-15-8/h1-3,7H,11H2,(H,13,14).
What are the key properties of 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid?
2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid has a molecular weight of 226.62 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-chloro-1,3-benzoxazol-7-yl)acetic acid is sourced from PubChem (CID 83892632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).