2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide

C16H21ClN4O3 — CID 22164832

IUPAC2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(Cl)c([N+](=O)[O-])cc1N)C2
InChIInChI=1S/C16H21ClN4O3/c1-20-10-3-2-4-11(20)6-9(5-10)19-16(22)12-7-13(17)15(21(23)24)8-14(12)18/h7-11H,2-6,18H2,1H3,(H,19,22)
InChIKeyQJUDQEBFNGQJSP-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.58
Rot. Bonds3

About 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide

2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide (PubChem CID 22164832) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide
PubChem CID22164832
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(Cl)c([N+](=O)[O-])cc1N)C2
InChIInChI=1S/C16H21ClN4O3/c1-20-10-3-2-4-11(20)6-9(5-10)19-16(22)12-7-13(17)15(21(23)24)8-14(12)18/h7-11H,2-6,18H2,1H3,(H,19,22)
InChIKeyQJUDQEBFNGQJSP-UHFFFAOYSA-N
XLogP2.58
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide?
The IUPAC name of 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide (CID 22164832) is 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide?
The canonical SMILES for 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide is CN1C2CCCC1CC(NC(=O)c1cc(Cl)c([N+](=O)[O-])cc1N)C2.
What is the InChIKey of 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide?
The InChIKey is QJUDQEBFNGQJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-20-10-3-2-4-11(20)6-9(5-10)19-16(22)12-7-13(17)15(21(23)24)8-14(12)18/h7-11H,2-6,18H2,1H3,(H,19,22).
What are the key properties of 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide?
2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide has a molecular weight of 352.82 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 22164832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).