6-(4-chlorobutoxy)-5-nitro-1H-indazole

C11H12ClN3O3 — CID 118060833

IUPAC6-(4-chlorobutoxy)-5-nitro-1H-indazole
SMILESO=[N+]([O-])c1cc2cn[nH]c2cc1OCCCCCl
InChIInChI=1S/C11H12ClN3O3/c12-3-1-2-4-18-11-6-9-8(7-13-14-9)5-10(11)15(16)17/h5-7H,1-4H2,(H,13,14)
InChIKeyGDBFSWSGZSWWKU-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.87
Rot. Bonds6

About 6-(4-chlorobutoxy)-5-nitro-1H-indazole

6-(4-chlorobutoxy)-5-nitro-1H-indazole (PubChem CID 118060833) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is 6-(4-chlorobutoxy)-5-nitro-1H-indazole.

Molecular Properties

Compound Name6-(4-chlorobutoxy)-5-nitro-1H-indazole
PubChem CID118060833
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name6-(4-chlorobutoxy)-5-nitro-1H-indazole
SMILESO=[N+]([O-])c1cc2cn[nH]c2cc1OCCCCCl
InChIInChI=1S/C11H12ClN3O3/c12-3-1-2-4-18-11-6-9-8(7-13-14-9)5-10(11)15(16)17/h5-7H,1-4H2,(H,13,14)
InChIKeyGDBFSWSGZSWWKU-UHFFFAOYSA-N
XLogP2.87
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[(5-nitro-1H-indazol-6-yl)oxy]ethanamine
CID 118096113
2-[(5-nitro-1H-indazol-6-yl)oxy]ethylcarbamic acid
CID 118095906
6-nitro-1H-indazole-5-carbonitrile
CID 76846367
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
N-methyl-5-nitro-N-propan-2-yl-1H-indazol-6-amine
CID 118096232
5-nitro-6-pyrazol-1-yl-1H-indazole
CID 164801978
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol
CID 158084112
7-(2-methoxyethoxy)-6-nitroquinazoline
CID 86758317
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobutoxy)-5-nitro-1H-indazole?
The IUPAC name of 6-(4-chlorobutoxy)-5-nitro-1H-indazole (CID 118060833) is 6-(4-chlorobutoxy)-5-nitro-1H-indazole.
What is the SMILES notation for 6-(4-chlorobutoxy)-5-nitro-1H-indazole?
The canonical SMILES for 6-(4-chlorobutoxy)-5-nitro-1H-indazole is O=[N+]([O-])c1cc2cn[nH]c2cc1OCCCCCl.
What is the InChIKey of 6-(4-chlorobutoxy)-5-nitro-1H-indazole?
The InChIKey is GDBFSWSGZSWWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-3-1-2-4-18-11-6-9-8(7-13-14-9)5-10(11)15(16)17/h5-7H,1-4H2,(H,13,14).
What are the key properties of 6-(4-chlorobutoxy)-5-nitro-1H-indazole?
6-(4-chlorobutoxy)-5-nitro-1H-indazole has a molecular weight of 269.69 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobutoxy)-5-nitro-1H-indazole is sourced from PubChem (CID 118060833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).