1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone

C16H18N2O3 — CID 133365593

IUPAC1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NC2C3C4CCC(C4)C23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-8(19)9-4-5-12(13(7-9)18(20)21)17-16-14-10-2-3-11(6-10)15(14)16/h4-5,7,10-11,14-17H,2-3,6H2,1H3
InChIKeyIQFBJRLLEOPXLF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.25
Rot. Bonds4

About 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone

1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone (PubChem CID 133365593) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
PubChem CID133365593
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NC2C3C4CCC(C4)C23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-8(19)9-4-5-12(13(7-9)18(20)21)17-16-14-10-2-3-11(6-10)15(14)16/h4-5,7,10-11,14-17H,2-3,6H2,1H3
InChIKeyIQFBJRLLEOPXLF-UHFFFAOYSA-N
XLogP3.25
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
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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Related Compounds

1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757
cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
CID 95975448
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
CID 18144595
3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
CID 133296511
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
CID 40677129
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 36725051

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone (CID 133365593) is 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone is CC(=O)c1ccc(NC2C3C4CCC(C4)C23)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone?
The InChIKey is IQFBJRLLEOPXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-8(19)9-4-5-12(13(7-9)18(20)21)17-16-14-10-2-3-11(6-10)15(14)16/h4-5,7,10-11,14-17H,2-3,6H2,1H3.
What are the key properties of 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone?
1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone has a molecular weight of 286.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone is sourced from PubChem (CID 133365593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).