N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C21H22ClN5O3 — CID 22896947

IUPACN-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN1C2CCC1C(CNc1ccc([N+](=O)[O-])c3nonc13)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H22ClN5O3/c1-26-14-6-8-18(26)16(15(10-14)12-2-4-13(22)5-3-12)11-23-17-7-9-19(27(28)29)21-20(17)24-30-25-21/h2-5,7,9,14-16,18,23H,6,8,10-11H2,1H3
InChIKeyNUUWTHFEFRYIIS-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.46
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 22896947) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID22896947
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC NameN-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN1C2CCC1C(CNc1ccc([N+](=O)[O-])c3nonc13)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H22ClN5O3/c1-26-14-6-8-18(26)16(15(10-14)12-2-4-13(22)5-3-12)11-23-17-7-9-19(27(28)29)21-20(17)24-30-25-21/h2-5,7,9,14-16,18,23H,6,8,10-11H2,1H3
InChIKeyNUUWTHFEFRYIIS-UHFFFAOYSA-N
XLogP4.46
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 22896947) is N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is CN1C2CCC1C(CNc1ccc([N+](=O)[O-])c3nonc13)C(c1ccc(Cl)cc1)C2.
What is the InChIKey of N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is NUUWTHFEFRYIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-26-14-6-8-18(26)16(15(10-14)12-2-4-13(22)5-3-12)11-23-17-7-9-19(27(28)29)21-20(17)24-30-25-21/h2-5,7,9,14-16,18,23H,6,8,10-11H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 427.89 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 22896947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).