N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide

C18H24N3O3+ — CID 7402972

IUPACN-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide
SMILESO=C(NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O3/c22-18(12-3-1-6-17(9-12)21(23)24)19-13-10-15-4-2-5-16(11-13)20(15)14-7-8-14/h1,3,6,9,13-16H,2,4-5,7-8,10-11H2,(H,19,22)/p+1/t13?,15-,16+
InChIKeyUPYFNUPMTMHMIG-VHRNVKJDSA-O
MW330.41 g/mol
LogP1.46
Rot. Bonds4

About N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide

N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide (PubChem CID 7402972) has the molecular formula C18H24N3O3+ and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide
PubChem CID7402972
Molecular FormulaC18H24N3O3+
Molecular Weight330.41 g/mol
Exact Mass330.18
IUPAC NameN-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide
SMILESO=C(NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O3/c22-18(12-3-1-6-17(9-12)21(23)24)19-13-10-15-4-2-5-16(11-13)20(15)14-7-8-14/h1,3,6,9,13-16H,2,4-5,7-8,10-11H2,(H,19,22)/p+1/t13?,15-,16+
InChIKeyUPYFNUPMTMHMIG-VHRNVKJDSA-O
XLogP1.46
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 53384979
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CID 114313737

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide (CID 7402972) is N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide is O=C(NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide?
The InChIKey is UPYFNUPMTMHMIG-VHRNVKJDSA-O. The full InChI is InChI=1S/C18H23N3O3/c22-18(12-3-1-6-17(9-12)21(23)24)19-13-10-15-4-2-5-16(11-13)20(15)14-7-8-14/h1,3,6,9,13-16H,2,4-5,7-8,10-11H2,(H,19,22)/p+1/t13?,15-,16+.
What are the key properties of N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide?
N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide has a molecular weight of 330.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 7402972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).