2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione

C29H16N2O6 — CID 138982804

IUPAC2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione
SMILESO=C1C=CC(=O)c2cc3cc4c(cc3cc21)CC1(C4)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C29H16N2O6/c32-27-5-6-28(33)24-10-16-8-18-14-29(13-17(18)7-15(16)9-23(24)27)25-11-19(30(34)35)1-3-21(25)22-4-2-20(31(36)37)12-26(22)29/h1-12H,13-14H2
InChIKeyXVMCSKIPCXLQKL-UHFFFAOYSA-N
MW488.46 g/mol
LogP5.66
Rot. Bonds2

About 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione

2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione (PubChem CID 138982804) has the molecular formula C29H16N2O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione.

Molecular Properties

Compound Name2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione
PubChem CID138982804
Molecular FormulaC29H16N2O6
Molecular Weight488.46 g/mol
Exact Mass488.10
IUPAC Name2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione
SMILESO=C1C=CC(=O)c2cc3cc4c(cc3cc21)CC1(C4)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C29H16N2O6/c32-27-5-6-28(33)24-10-16-8-18-14-29(13-17(18)7-15(16)9-23(24)27)25-11-19(30(34)35)1-3-21(25)22-4-2-20(31(36)37)12-26(22)29/h1-12H,13-14H2
InChIKeyXVMCSKIPCXLQKL-UHFFFAOYSA-N
XLogP5.66
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

CID 132989920
CID 132989920
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3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
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CID 53407032
(NE)-N-(2,2-dimethyl-6-nitro-3H-inden-1-ylidene)hydroxylamine
CID 142095043
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
CID 124630134

Frequently Asked Questions

What is the IUPAC name of 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione?
The IUPAC name of 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione (CID 138982804) is 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione.
What is the SMILES notation for 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione?
The canonical SMILES for 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione is O=C1C=CC(=O)c2cc3cc4c(cc3cc21)CC1(C4)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione?
The InChIKey is XVMCSKIPCXLQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O6/c32-27-5-6-28(33)24-10-16-8-18-14-29(13-17(18)7-15(16)9-23(24)27)25-11-19(30(34)35)1-3-21(25)22-4-2-20(31(36)37)12-26(22)29/h1-12H,13-14H2.
What are the key properties of 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione?
2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione has a molecular weight of 488.46 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dinitrospiro[1,3-dihydroindeno[5,6-g]naphthalene-2,9'-fluorene]-6,9-dione is sourced from PubChem (CID 138982804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).