(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid

C9H6N2O4 — CID 135604901

IUPAC(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid
SMILESO=C(O)/C(=N/O)c1noc2ccccc12
InChIInChI=1S/C9H6N2O4/c12-9(13)8(10-14)7-5-3-1-2-4-6(5)15-11-7/h1-4,14H,(H,12,13)/b10-8+
InChIKeyKDXNHCPPDNDZPQ-CSKARUKUSA-N
MW206.16 g/mol
LogP1.09
Rot. Bonds2

About (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid

(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid (PubChem CID 135604901) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid
PubChem CID135604901
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid
SMILESO=C(O)/C(=N/O)c1noc2ccccc12
InChIInChI=1S/C9H6N2O4/c12-9(13)8(10-14)7-5-3-1-2-4-6(5)15-11-7/h1-4,14H,(H,12,13)/b10-8+
InChIKeyKDXNHCPPDNDZPQ-CSKARUKUSA-N
XLogP1.09
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-1,2-benzoxazole-3-carboximidamide
CID 136969995
N-methyl-1,2-benzoxazole-3-carboxamide
CID 10419698
1-(1,2-benzoxazol-3-yl)-2-bromoethanone;1-(1,2-benzoxazol-3-yl)ethanone
CID 161245986
N-(1,2-oxazol-3-yl)-1,2-benzoxazole-3-carboxamide
CID 140532901
2-hydroxyimino-2-(2-hydroxyphenyl)acetic acid
CID 137194840
3-amino-2-(1,2-benzoxazol-3-yl)propanoic acid
CID 82396094
3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide
CID 54099105
acetic acid;ethane;3-phenyl-1,2-benzoxazole
CID 143217944
(2-amino-4-pyridinyl)-(1,2-benzoxazol-3-yl)methanone
CID 167437414
3-(1,2-benzoxazol-3-yl)-1-phenylbut-3-en-1-ol
CID 67605423
1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
CID 11587128
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid?
The IUPAC name of (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid (CID 135604901) is (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid.
What is the SMILES notation for (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid?
The canonical SMILES for (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid is O=C(O)/C(=N/O)c1noc2ccccc12.
What is the InChIKey of (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid?
The InChIKey is KDXNHCPPDNDZPQ-CSKARUKUSA-N. The full InChI is InChI=1S/C9H6N2O4/c12-9(13)8(10-14)7-5-3-1-2-4-6(5)15-11-7/h1-4,14H,(H,12,13)/b10-8+.
What are the key properties of (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid?
(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid has a molecular weight of 206.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid is sourced from PubChem (CID 135604901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).