6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one

C11H10ClNO2 — CID 170499340

IUPAC6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C=CCCCl)cc2o1
InChIInChI=1S/C11H10ClNO2/c12-6-2-1-3-8-4-5-9-10(7-8)15-11(14)13-9/h1,3-5,7H,2,6H2,(H,13,14)
InChIKeyZSPVVOFMLYTQJF-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.76
Rot. Bonds3

About 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one

6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one (PubChem CID 170499340) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one
PubChem CID170499340
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C=CCCCl)cc2o1
InChIInChI=1S/C11H10ClNO2/c12-6-2-1-3-8-4-5-9-10(7-8)15-11(14)13-9/h1,3-5,7H,2,6H2,(H,13,14)
InChIKeyZSPVVOFMLYTQJF-UHFFFAOYSA-N
XLogP2.76
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminoprop-1-enyl)-3H-1,3-benzoxazol-2-one
CID 169463735
6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170485469
3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal
CID 169459247
(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 142272083
6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one
CID 54406664
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 170500123
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one
CID 170499890
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one (CID 170499340) is 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C=CCCCl)cc2o1.
What is the InChIKey of 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is ZSPVVOFMLYTQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-6-2-1-3-8-4-5-9-10(7-8)15-11(14)13-9/h1,3-5,7H,2,6H2,(H,13,14).
What are the key properties of 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one?
6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 223.66 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 170499340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).