1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

C17H20N4O3 — CID 2865131

IUPAC1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-4-3-5-13(10-12)21(23)24)17-15(18-20)11-6-8-19(17)9-7-11/h3-5,10-11,16-17H,2,6-9H2,1H3
InChIKeyJOSPDSUBUHTOLT-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.34
Rot. Bonds3

About 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one

1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (PubChem CID 2865131) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
PubChem CID2865131
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-4-3-5-13(10-12)21(23)24)17-15(18-20)11-6-8-19(17)9-7-11/h3-5,10-11,16-17H,2,6-9H2,1H3
InChIKeyJOSPDSUBUHTOLT-UHFFFAOYSA-N
XLogP2.34
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2S,3S)-3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 872796
1-[(2S,3S)-3-(3-fluorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 7242166
1-[(2S,3S)-3-(3-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 6921313
1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 788157
1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 23604351
1-[(2S,3R)-3-(4-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 7479008
1-[(2S,3S)-3-[4-(dimethylamino)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 7119587
1-[(2R,3S)-3-(4-nitrophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 6943822
N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094726
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93130322
3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57041012

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The IUPAC name of 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one (CID 2865131) is 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is CCC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
The InChIKey is JOSPDSUBUHTOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-4-3-5-13(10-12)21(23)24)17-15(18-20)11-6-8-19(17)9-7-11/h3-5,10-11,16-17H,2,6-9H2,1H3.
What are the key properties of 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one?
1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one has a molecular weight of 328.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one is sourced from PubChem (CID 2865131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).