(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C14H14N4O5 — CID 7646973

IUPAC(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C1=O
InChIInChI=1S/C14H14N4O5/c1-16-7-14(11(19)15-13(21)17(2)12(14)20)6-8-5-9(18(22)23)3-4-10(8)16/h3-5H,6-7H2,1-2H3,(H,15,19,21)/t14-/m1/s1
InChIKeyIOCDTAKKEQWREO-CQSZACIVSA-N
MW318.29 g/mol
LogP0.28
Rot. Bonds1

About (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 7646973) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID7646973
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C1=O
InChIInChI=1S/C14H14N4O5/c1-16-7-14(11(19)15-13(21)17(2)12(14)20)6-8-5-9(18(22)23)3-4-10(8)16/h3-5H,6-7H2,1-2H3,(H,15,19,21)/t14-/m1/s1
InChIKeyIOCDTAKKEQWREO-CQSZACIVSA-N
XLogP0.28
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
3'-ethyl-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4870646
(4'aR,5S)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
CID 100888543
1'-(2,2-dimethoxyethyl)-1,3-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4871324
1',3-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 4917206
(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'S,5R)-1,4'-dimethyl-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 70869665
(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 98365873
1'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4912075
CID 132989920
CID 132989920

Frequently Asked Questions

What is the IUPAC name of (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 7646973) is (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C1=O.
What is the InChIKey of (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is IOCDTAKKEQWREO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-16-7-14(11(19)15-13(21)17(2)12(14)20)6-8-5-9(18(22)23)3-4-10(8)16/h3-5H,6-7H2,1-2H3,(H,15,19,21)/t14-/m1/s1.
What are the key properties of (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 318.29 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 7646973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).