6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol

C20H19ClN4O6 — CID 158084112

IUPAC6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol
SMILESO=[N+]([O-])c1cc2c(cc1O)CN=C2.O=[N+]([O-])c1cc2c(cc1OCCCCCl)CN=C2
InChIInChI=1S/C12H13ClN2O3.C8H6N2O3/c13-3-1-2-4-18-12-6-10-8-14-7-9(10)5-11(12)15(16)17;11-8-2-6-4-9-3-5(6)1-7(8)10(12)13/h5-7H,1-4,8H2;1-3,11H,4H2
InChIKeyFNHRDCSUFFPVCW-UHFFFAOYSA-N
MW446.85 g/mol
LogP4.16
Rot. Bonds7

About 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol

6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol (PubChem CID 158084112) has the molecular formula C20H19ClN4O6 and a molecular weight of 446.85 g/mol. Its IUPAC name is 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol.

Molecular Properties

Compound Name6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol
PubChem CID158084112
Molecular FormulaC20H19ClN4O6
Molecular Weight446.85 g/mol
Exact Mass446.10
IUPAC Name6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol
SMILESO=[N+]([O-])c1cc2c(cc1O)CN=C2.O=[N+]([O-])c1cc2c(cc1OCCCCCl)CN=C2
InChIInChI=1S/C12H13ClN2O3.C8H6N2O3/c13-3-1-2-4-18-12-6-10-8-14-7-9(10)5-11(12)15(16)17;11-8-2-6-4-9-3-5(6)1-7(8)10(12)13/h5-7H,1-4,8H2;1-3,11H,4H2
InChIKeyFNHRDCSUFFPVCW-UHFFFAOYSA-N
XLogP4.16
TPSA140.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 158449423
6-(4-chlorobutoxy)-5-nitro-1H-indazole
CID 118060833
5-(5-hydroxy-2,4-dinitrophenoxy)-2,4-dinitrophenol
CID 102273145
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125
4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718
6-nitro-1H-inden-5-ol
CID 141252155
5-cyclopentyloxy-2,4-dinitrophenol
CID 139703889
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol?
The IUPAC name of 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol (CID 158084112) is 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol.
What is the SMILES notation for 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol?
The canonical SMILES for 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol is O=[N+]([O-])c1cc2c(cc1O)CN=C2.O=[N+]([O-])c1cc2c(cc1OCCCCCl)CN=C2.
What is the InChIKey of 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol?
The InChIKey is FNHRDCSUFFPVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3.C8H6N2O3/c13-3-1-2-4-18-12-6-10-8-14-7-9(10)5-11(12)15(16)17;11-8-2-6-4-9-3-5(6)1-7(8)10(12)13/h5-7H,1-4,8H2;1-3,11H,4H2.
What are the key properties of 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol?
6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol has a molecular weight of 446.85 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol is sourced from PubChem (CID 158084112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).