1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone

C13H15N3O3 — CID 12764429

IUPAC1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
SMILESCC(=O)N1CCN2CC1Cc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H15N3O3/c1-9(17)15-5-4-14-8-12(15)6-10-2-3-11(16(18)19)7-13(10)14/h2-3,7,12H,4-6,8H2,1H3
InChIKeyRIDSAXOLYXKDAV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.19
Rot. Bonds1

About 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone

1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone (PubChem CID 12764429) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
PubChem CID12764429
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
SMILESCC(=O)N1CCN2CC1Cc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H15N3O3/c1-9(17)15-5-4-14-8-12(15)6-10-2-3-11(16(18)19)7-13(10)14/h2-3,7,12H,4-6,8H2,1H3
InChIKeyRIDSAXOLYXKDAV-UHFFFAOYSA-N
XLogP1.19
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
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

4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
(2S)-4-(2-formyl-5-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71651434
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
1-(1,10-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-2,2-dimethylpropan-1-one
CID 20562571
[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 7289674
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57142591
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone?
The IUPAC name of 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone (CID 12764429) is 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone?
The canonical SMILES for 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone is CC(=O)N1CCN2CC1Cc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone?
The InChIKey is RIDSAXOLYXKDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(17)15-5-4-14-8-12(15)6-10-2-3-11(16(18)19)7-13(10)14/h2-3,7,12H,4-6,8H2,1H3.
What are the key properties of 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone?
1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone has a molecular weight of 261.28 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)ethanone is sourced from PubChem (CID 12764429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).