1-(5-chloropentyl)-6-nitroindazole

C12H14ClN3O2 — CID 43348333

IUPAC1-(5-chloropentyl)-6-nitroindazole
SMILESO=[N+]([O-])c1ccc2cnn(CCCCCCl)c2c1
InChIInChI=1S/C12H14ClN3O2/c13-6-2-1-3-7-15-12-8-11(16(17)18)5-4-10(12)9-14-15/h4-5,8-9H,1-3,6-7H2
InChIKeyVRHTVXBTGQIOBB-UHFFFAOYSA-N
MW267.72 g/mol
LogP3.35
Rot. Bonds6

About 1-(5-chloropentyl)-6-nitroindazole

1-(5-chloropentyl)-6-nitroindazole (PubChem CID 43348333) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 1-(5-chloropentyl)-6-nitroindazole.

Molecular Properties

Compound Name1-(5-chloropentyl)-6-nitroindazole
PubChem CID43348333
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name1-(5-chloropentyl)-6-nitroindazole
SMILESO=[N+]([O-])c1ccc2cnn(CCCCCCl)c2c1
InChIInChI=1S/C12H14ClN3O2/c13-6-2-1-3-7-15-12-8-11(16(17)18)5-4-10(12)9-14-15/h4-5,8-9H,1-3,6-7H2
InChIKeyVRHTVXBTGQIOBB-UHFFFAOYSA-N
XLogP3.35
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 53.35
H-Bond Donors ≤ 50
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

1-butyl-6-nitroindazole
CID 155169975
2-methyl-N-[3-(6-nitroindazol-1-yl)propyl]propan-2-amine
CID 61387689
1-chloro-3-(6-nitroindazol-1-yl)propan-2-ol
CID 112560077
1-[(4-chloro-2-pyridinyl)methyl]-6-nitroindazole
CID 79246153
(2S)-1-(6-nitroindazol-1-yl)propan-2-ol
CID 106932950
1-[(4-tert-butylphenyl)methyl]-6-nitroindazole
CID 16796352
1-[(3,6-dichloro-2-pyridinyl)methyl]-6-nitroindazole
CID 62892546
1-(6-nitroindazol-1-yl)butan-2-ol
CID 60884485
1-(4-chlorobutyl)indazole
CID 62140548
5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397374
6-[(6-nitroindazol-1-yl)methyl]pyridin-2-amine
CID 79233120
tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentyl)-6-nitroindazole?
The IUPAC name of 1-(5-chloropentyl)-6-nitroindazole (CID 43348333) is 1-(5-chloropentyl)-6-nitroindazole.
What is the SMILES notation for 1-(5-chloropentyl)-6-nitroindazole?
The canonical SMILES for 1-(5-chloropentyl)-6-nitroindazole is O=[N+]([O-])c1ccc2cnn(CCCCCCl)c2c1.
What is the InChIKey of 1-(5-chloropentyl)-6-nitroindazole?
The InChIKey is VRHTVXBTGQIOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-6-2-1-3-7-15-12-8-11(16(17)18)5-4-10(12)9-14-15/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 1-(5-chloropentyl)-6-nitroindazole?
1-(5-chloropentyl)-6-nitroindazole has a molecular weight of 267.72 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentyl)-6-nitroindazole is sourced from PubChem (CID 43348333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).