5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one

C14H10N4O4 — CID 3921071

IUPAC5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C12NNc1ccccc1O2
InChIInChI=1S/C14H10N4O4/c19-13-14(17-16-11-3-1-2-4-12(11)22-14)9-7-8(18(20)21)5-6-10(9)15-13/h1-7,16-17H,(H,15,19)
InChIKeyVNYMEPQAFKNDRQ-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.71
Rot. Bonds1

About 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one

5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one (PubChem CID 3921071) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
PubChem CID3921071
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C12NNc1ccccc1O2
InChIInChI=1S/C14H10N4O4/c19-13-14(17-16-11-3-1-2-4-12(11)22-14)9-7-8(18(20)21)5-6-10(9)15-13/h1-7,16-17H,(H,15,19)
InChIKeyVNYMEPQAFKNDRQ-UHFFFAOYSA-N
XLogP1.71
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.71
H-Bond Donors ≤ 53
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

3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7455459
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one
CID 177464265

Frequently Asked Questions

What is the IUPAC name of 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one?
The IUPAC name of 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one (CID 3921071) is 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one.
What is the SMILES notation for 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one?
The canonical SMILES for 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one is O=C1Nc2ccc([N+](=O)[O-])cc2C12NNc1ccccc1O2.
What is the InChIKey of 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one?
The InChIKey is VNYMEPQAFKNDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c19-13-14(17-16-11-3-1-2-4-12(11)22-14)9-7-8(18(20)21)5-6-10(9)15-13/h1-7,16-17H,(H,15,19).
What are the key properties of 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one?
5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one has a molecular weight of 298.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one is sourced from PubChem (CID 3921071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).