4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one

C8H8N2O3 — CID 117278228

IUPAC4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(CNO)cccc2o1
InChIInChI=1S/C8H8N2O3/c11-8-10-7-5(4-9-12)2-1-3-6(7)13-8/h1-3,9,12H,4H2,(H,10,11)
InChIKeyGNCSFNBBZBPSNZ-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.60
Rot. Bonds2

About 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one

4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 117278228) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID117278228
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(CNO)cccc2o1
InChIInChI=1S/C8H8N2O3/c11-8-10-7-5(4-9-12)2-1-3-6(7)13-8/h1-3,9,12H,4H2,(H,10,11)
InChIKeyGNCSFNBBZBPSNZ-UHFFFAOYSA-N
XLogP0.60
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117277918
4-(3-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 19086896
4-(2-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 117283463
molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one
CID 145188279
4-sulfanyl-3H-1,3-benzoxazol-2-one
CID 89427978
4-(2-amino-1-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117284329
4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 162212278
4-(1-hydroxycyclopropyl)-3H-1,3-benzoxazol-2-one
CID 117282170
hypochlorous acid;4-[4-[(2-oxo-3H-1,3-benzoxazol-4-yl)methyl]piperazin-1-yl]benzenesulfonamide
CID 158976268
2-oxo-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3H-1,3-benzoxazole-4-carboxamide
CID 166331430
(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid
CID 134613261
2-[1-(2-oxo-3H-1,3-benzoxazol-4-yl)cyclopropyl]acetic acid
CID 117337514

Frequently Asked Questions

What is the IUPAC name of 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one (CID 117278228) is 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2c(CNO)cccc2o1.
What is the InChIKey of 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is GNCSFNBBZBPSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-8-10-7-5(4-9-12)2-1-3-6(7)13-8/h1-3,9,12H,4H2,(H,10,11).
What are the key properties of 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one?
4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 180.16 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 117278228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).