7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one

C12H8ClNO3 — CID 175535174

IUPAC7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one
SMILESO=C1C=CC2(OC=CO2)c2cc(Cl)ccc2N1
InChIInChI=1S/C12H8ClNO3/c13-8-1-2-10-9(7-8)12(16-5-6-17-12)4-3-11(15)14-10/h1-7H,(H,14,15)
InChIKeyWCIOCEKECJNWAS-UHFFFAOYSA-N
MW249.65 g/mol
LogP2.52
Rot. Bonds

About 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one

7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one (PubChem CID 175535174) has the molecular formula C12H8ClNO3 and a molecular weight of 249.65 g/mol. Its IUPAC name is 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one.

Molecular Properties

Compound Name7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one
PubChem CID175535174
Molecular FormulaC12H8ClNO3
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one
SMILESO=C1C=CC2(OC=CO2)c2cc(Cl)ccc2N1
InChIInChI=1S/C12H8ClNO3/c13-8-1-2-10-9(7-8)12(16-5-6-17-12)4-3-11(15)14-10/h1-7H,(H,14,15)
InChIKeyWCIOCEKECJNWAS-UHFFFAOYSA-N
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chlorospiro[1H-indole-3,4'-oxane]-2-one
CID 106701967
(3S)-3-amino-5-chloro-3-(hydroxymethyl)-1H-indol-2-one
CID 130804081
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
6-chloro-4-cyclopropyl-3,4-dimethyl-1H-quinazolin-2-one;2H-oxete
CID 67873488
7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115095195
(3S)-5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 886898
(3R)-5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 886897
7-chloro-5-pentyl-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
CID 18416102
7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
CID 18416064
5-chloro-3-(5-chloro-2-methoxyphenyl)-3-hydroxy-1H-indol-2-one
CID 67428748
7-chloro-1,4-dihydro-3,1-benzoxazin-2-one
CID 84769220
5-chloro-3-diphenylphosphoryl-3-hydroxy-1H-indol-2-one
CID 138968426

Frequently Asked Questions

What is the IUPAC name of 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one?
The IUPAC name of 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one (CID 175535174) is 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one.
What is the SMILES notation for 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one?
The canonical SMILES for 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one is O=C1C=CC2(OC=CO2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one?
The InChIKey is WCIOCEKECJNWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3/c13-8-1-2-10-9(7-8)12(16-5-6-17-12)4-3-11(15)14-10/h1-7H,(H,14,15).
What are the key properties of 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one?
7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one has a molecular weight of 249.65 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chlorospiro[1,3-dioxole-2,5'-1H-1-benzazepine]-2'-one is sourced from PubChem (CID 175535174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).