3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide

C16H22N3O3+ — CID 19820566

IUPAC3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide
SMILESC[N+]1(Cc2cc(C(N)=O)ccc2[N+](=O)[O-])C2CCCC1CC2
InChIInChI=1S/C16H21N3O3/c1-19(13-3-2-4-14(19)7-6-13)10-12-9-11(16(17)20)5-8-15(12)18(21)22/h5,8-9,13-14H,2-4,6-7,10H2,1H3,(H-,17,20)/p+1
InChIKeyKVGJTOSKWVHYTP-UHFFFAOYSA-O
MW304.37 g/mol
LogP2.36
Rot. Bonds4

About 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide

3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide (PubChem CID 19820566) has the molecular formula C16H22N3O3+ and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide
PubChem CID19820566
Molecular FormulaC16H22N3O3+
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide
SMILESC[N+]1(Cc2cc(C(N)=O)ccc2[N+](=O)[O-])C2CCCC1CC2
InChIInChI=1S/C16H21N3O3/c1-19(13-3-2-4-14(19)7-6-13)10-12-9-11(16(17)20)5-8-15(12)18(21)22/h5,8-9,13-14H,2-4,6-7,10H2,1H3,(H-,17,20)/p+1
InChIKeyKVGJTOSKWVHYTP-UHFFFAOYSA-O
XLogP2.36
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-nitrobenzamide
CID 67525718
4-ethyl-3-nitrobenzamide
CID 57169483
4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 98775401
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
3-(1-cyclopentylethylamino)-4-nitrobenzamide
CID 82995881
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
3-fluoro-4-nitrobenzamide
CID 11423967
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
ethane;4-methyl-3-nitrobenzamide
CID 143806264
3-fluoro-4-nitrobenzamide;urea
CID 162262537

Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide (CID 19820566) is 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide is C[N+]1(Cc2cc(C(N)=O)ccc2[N+](=O)[O-])C2CCCC1CC2.
What is the InChIKey of 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide?
The InChIKey is KVGJTOSKWVHYTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O3/c1-19(13-3-2-4-14(19)7-6-13)10-12-9-11(16(17)20)5-8-15(12)18(21)22/h5,8-9,13-14H,2-4,6-7,10H2,1H3,(H-,17,20)/p+1.
What are the key properties of 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide?
3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide has a molecular weight of 304.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 19820566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).