6-amino-3H-1,3-benzoxazol-2-one;chloroform

C8H7Cl3N2O2 — CID 161389670

IUPAC6-amino-3H-1,3-benzoxazol-2-one;chloroform
SMILESClC(Cl)Cl.Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C7H6N2O2.CHCl3/c8-4-1-2-5-6(3-4)11-7(10)9-5;2-1(3)4/h1-3H,8H2,(H,9,10);1H
InChIKeyVSUXXXBYYJIPHJ-UHFFFAOYSA-N
MW269.52 g/mol
LogP2.69
Rot. Bonds

About 6-amino-3H-1,3-benzoxazol-2-one;chloroform

6-amino-3H-1,3-benzoxazol-2-one;chloroform (PubChem CID 161389670) has the molecular formula C8H7Cl3N2O2 and a molecular weight of 269.52 g/mol. Its IUPAC name is 6-amino-3H-1,3-benzoxazol-2-one;chloroform.

Molecular Properties

Compound Name6-amino-3H-1,3-benzoxazol-2-one;chloroform
PubChem CID161389670
Molecular FormulaC8H7Cl3N2O2
Molecular Weight269.52 g/mol
Exact Mass267.96
IUPAC Name6-amino-3H-1,3-benzoxazol-2-one;chloroform
SMILESClC(Cl)Cl.Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C7H6N2O2.CHCl3/c8-4-1-2-5-6(3-4)11-7(10)9-5;2-1(3)4/h1-3H,8H2,(H,9,10);1H
InChIKeyVSUXXXBYYJIPHJ-UHFFFAOYSA-N
XLogP2.69
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one
CID 157138792
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one
CID 158152767
N-(4-aminophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82104270
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one
CID 61084407
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812

Frequently Asked Questions

What is the IUPAC name of 6-amino-3H-1,3-benzoxazol-2-one;chloroform?
The IUPAC name of 6-amino-3H-1,3-benzoxazol-2-one;chloroform (CID 161389670) is 6-amino-3H-1,3-benzoxazol-2-one;chloroform.
What is the SMILES notation for 6-amino-3H-1,3-benzoxazol-2-one;chloroform?
The canonical SMILES for 6-amino-3H-1,3-benzoxazol-2-one;chloroform is ClC(Cl)Cl.Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-amino-3H-1,3-benzoxazol-2-one;chloroform?
The InChIKey is VSUXXXBYYJIPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2.CHCl3/c8-4-1-2-5-6(3-4)11-7(10)9-5;2-1(3)4/h1-3H,8H2,(H,9,10);1H.
What are the key properties of 6-amino-3H-1,3-benzoxazol-2-one;chloroform?
6-amino-3H-1,3-benzoxazol-2-one;chloroform has a molecular weight of 269.52 g/mol, XLogP of 2.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-1,3-benzoxazol-2-one;chloroform is sourced from PubChem (CID 161389670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).