6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole

C14H9Cl2N3O2 — CID 59148100

IUPAC6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole
SMILESO=[N+]([O-])c1cc2cnn(Cc3ccc(Cl)cc3)c2cc1Cl
InChIInChI=1S/C14H9Cl2N3O2/c15-11-3-1-9(2-4-11)8-18-13-6-12(16)14(19(20)21)5-10(13)7-17-18/h1-7H,8H2
InChIKeyYHAIOPZWVSAZOK-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.30
Rot. Bonds3

About 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole

6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole (PubChem CID 59148100) has the molecular formula C14H9Cl2N3O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole.

Molecular Properties

Compound Name6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole
PubChem CID59148100
Molecular FormulaC14H9Cl2N3O2
Molecular Weight322.15 g/mol
Exact Mass321.01
IUPAC Name6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole
SMILESO=[N+]([O-])c1cc2cnn(Cc3ccc(Cl)cc3)c2cc1Cl
InChIInChI=1S/C14H9Cl2N3O2/c15-11-3-1-9(2-4-11)8-18-13-6-12(16)14(19(20)21)5-10(13)7-17-18/h1-7H,8H2
InChIKeyYHAIOPZWVSAZOK-UHFFFAOYSA-N
XLogP4.30
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole?
The IUPAC name of 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole (CID 59148100) is 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole.
What is the SMILES notation for 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole?
The canonical SMILES for 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole is O=[N+]([O-])c1cc2cnn(Cc3ccc(Cl)cc3)c2cc1Cl.
What is the InChIKey of 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole?
The InChIKey is YHAIOPZWVSAZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2/c15-11-3-1-9(2-4-11)8-18-13-6-12(16)14(19(20)21)5-10(13)7-17-18/h1-7H,8H2.
What are the key properties of 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole?
6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole has a molecular weight of 322.15 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole is sourced from PubChem (CID 59148100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).