(4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone

C13H17Cl2N3O2 — CID 136562203

IUPAC(4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESO=C(c1cc(Cl)c(Cl)[nH]1)N1CCC2(CC1)CNCCO2
InChIInChI=1S/C13H17Cl2N3O2/c14-9-7-10(17-11(9)15)12(19)18-4-1-13(2-5-18)8-16-3-6-20-13/h7,16-17H,1-6,8H2
InChIKeyNOMQVDNSSVKSLF-UHFFFAOYSA-N
MW318.20 g/mol
LogP1.92
Rot. Bonds1

About (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone

(4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone (PubChem CID 136562203) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name(4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
PubChem CID136562203
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name(4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESO=C(c1cc(Cl)c(Cl)[nH]1)N1CCC2(CC1)CNCCO2
InChIInChI=1S/C13H17Cl2N3O2/c14-9-7-10(17-11(9)15)12(19)18-4-1-13(2-5-18)8-16-3-6-20-13/h7,16-17H,1-6,8H2
InChIKeyNOMQVDNSSVKSLF-UHFFFAOYSA-N
XLogP1.92
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone (CID 136562203) is (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone is O=C(c1cc(Cl)c(Cl)[nH]1)N1CCC2(CC1)CNCCO2.
What is the InChIKey of (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is NOMQVDNSSVKSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c14-9-7-10(17-11(9)15)12(19)18-4-1-13(2-5-18)8-16-3-6-20-13/h7,16-17H,1-6,8H2.
What are the key properties of (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
(4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 318.20 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 136562203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).