(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione

C17H18N2O7 — CID 25356854

IUPAC(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
SMILESCC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)O1
InChIInChI=1S/C17H18N2O7/c1-16(2)25-14(20)17(15(21)26-16)8-10-7-11(19(22)23)3-4-12(10)18-5-6-24-9-13(17)18/h3-4,7,13H,5-6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyXIRLDNNCCAILBC-CYBMUJFWSA-N
MW362.34 g/mol
LogP1.18
Rot. Bonds1

About (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione

(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione (PubChem CID 25356854) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione.

Molecular Properties

Compound Name(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
PubChem CID25356854
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
SMILESCC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)O1
InChIInChI=1S/C17H18N2O7/c1-16(2)25-14(20)17(15(21)26-16)8-10-7-11(19(22)23)3-4-12(10)18-5-6-24-9-13(17)18/h3-4,7,13H,5-6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyXIRLDNNCCAILBC-CYBMUJFWSA-N
XLogP1.18
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione
CID 41064250
(4'aR,5R)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 7305251
1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4917570
(4'aR,5S)-1-(2-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 100890140
(4'aS,5R)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 40941194
(4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 100887014
(2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 11912665
(3aS)-5',5'-dimethyl-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7677673
(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione
CID 98364347
(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione
CID 7660261
(3R,4aR)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7639764
(3S,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11909895

Frequently Asked Questions

What is the IUPAC name of (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?
The IUPAC name of (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione (CID 25356854) is (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione.
What is the SMILES notation for (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?
The canonical SMILES for (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione is CC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)O1.
What is the InChIKey of (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?
The InChIKey is XIRLDNNCCAILBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-16(2)25-14(20)17(15(21)26-16)8-10-7-11(19(22)23)3-4-12(10)18-5-6-24-9-13(17)18/h3-4,7,13H,5-6,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?
(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione has a molecular weight of 362.34 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione is sourced from PubChem (CID 25356854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).