8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C13H18N2O6S — CID 142131328

IUPAC8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])C1=CC=C(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C13H18N2O6S/c16-15(17)11-1-3-12(4-2-11)22(18,19)14-7-5-13(6-8-14)20-9-10-21-13/h1,3H,2,4-10H2
InChIKeyOCSGIUXJOJKUAY-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.99
Rot. Bonds3

About 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 142131328) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID142131328
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])C1=CC=C(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C13H18N2O6S/c16-15(17)11-1-3-12(4-2-11)22(18,19)14-7-5-13(6-8-14)20-9-10-21-13/h1,3H,2,4-10H2
InChIKeyOCSGIUXJOJKUAY-UHFFFAOYSA-N
XLogP0.99
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile
CID 142131326
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
8-[2-(2-nitrophenyl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 19045290
N-cyclopropyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzamide
CID 43817694
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949435
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid
CID 112726209
9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3777515
9-(2-chlorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3766966
9-(3-chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983
2-[4-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenyl]thiazinane 1,1-dioxide
CID 71796869
8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 51077690

Frequently Asked Questions

What is the IUPAC name of 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 142131328) is 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is O=[N+]([O-])C1=CC=C(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is OCSGIUXJOJKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c16-15(17)11-1-3-12(4-2-11)22(18,19)14-7-5-13(6-8-14)20-9-10-21-13/h1,3H,2,4-10H2.
What are the key properties of 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 330.36 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 142131328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).