7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one

C15H7Cl2NO5 — CID 156895674

IUPAC7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
SMILESO=C1c2cccc([N+](=O)[O-])c2C2(O)Oc3cc(Cl)ccc3C12Cl
InChIInChI=1S/C15H7Cl2NO5/c16-7-4-5-9-11(6-7)23-15(20)12-8(13(19)14(9,15)17)2-1-3-10(12)18(21)22/h1-6,20H
InChIKeyKPKQMBIVDPBDHJ-UHFFFAOYSA-N
MW352.13 g/mol
LogP3.12
Rot. Bonds1

About 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one

7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one (PubChem CID 156895674) has the molecular formula C15H7Cl2NO5 and a molecular weight of 352.13 g/mol. Its IUPAC name is 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one.

Molecular Properties

Compound Name7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
PubChem CID156895674
Molecular FormulaC15H7Cl2NO5
Molecular Weight352.13 g/mol
Exact Mass350.97
IUPAC Name7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
SMILESO=C1c2cccc([N+](=O)[O-])c2C2(O)Oc3cc(Cl)ccc3C12Cl
InChIInChI=1S/C15H7Cl2NO5/c16-7-4-5-9-11(6-7)23-15(20)12-8(13(19)14(9,15)17)2-1-3-10(12)18(21)22/h1-6,20H
InChIKeyKPKQMBIVDPBDHJ-UHFFFAOYSA-N
XLogP3.12
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 156895626
9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 159375777
N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
CID 156895673
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
CID 86716918
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
CID 86716917
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 86717078
7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12925987
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734313
4-nitro-2-benzofuran-1,3-dione
CID 21631

Frequently Asked Questions

What is the IUPAC name of 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The IUPAC name of 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one (CID 156895674) is 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one.
What is the SMILES notation for 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The canonical SMILES for 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one is O=C1c2cccc([N+](=O)[O-])c2C2(O)Oc3cc(Cl)ccc3C12Cl.
What is the InChIKey of 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The InChIKey is KPKQMBIVDPBDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2NO5/c16-7-4-5-9-11(6-7)23-15(20)12-8(13(19)14(9,15)17)2-1-3-10(12)18(21)22/h1-6,20H.
What are the key properties of 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one?
7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one has a molecular weight of 352.13 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one is sourced from PubChem (CID 156895674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).