3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione

C12H9ClN4O4 — CID 3894659

IUPAC3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
SMILESO=C1CC2(CC(Cl)N=N2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN4O4/c13-9-5-12(15-14-9)6-10(18)16(11(12)19)7-2-1-3-8(4-7)17(20)21/h1-4,9H,5-6H2
InChIKeyFEBLIVBHGPYGTP-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.02
Rot. Bonds2

About 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione

3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione (PubChem CID 3894659) has the molecular formula C12H9ClN4O4 and a molecular weight of 308.68 g/mol. Its IUPAC name is 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione.

Molecular Properties

Compound Name3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
PubChem CID3894659
Molecular FormulaC12H9ClN4O4
Molecular Weight308.68 g/mol
Exact Mass308.03
IUPAC Name3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
SMILESO=C1CC2(CC(Cl)N=N2)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN4O4/c13-9-5-12(15-14-9)6-10(18)16(11(12)19)7-2-1-3-8(4-7)17(20)21/h1-4,9H,5-6H2
InChIKeyFEBLIVBHGPYGTP-UHFFFAOYSA-N
XLogP2.02
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 7256225
4-(3-nitrophenyl)thiomorpholine-3,5-dione
CID 3501787
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62817098
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The IUPAC name of 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione (CID 3894659) is 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione.
What is the SMILES notation for 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The canonical SMILES for 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione is O=C1CC2(CC(Cl)N=N2)C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The InChIKey is FEBLIVBHGPYGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O4/c13-9-5-12(15-14-9)6-10(18)16(11(12)19)7-2-1-3-8(4-7)17(20)21/h1-4,9H,5-6H2.
What are the key properties of 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione has a molecular weight of 308.68 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione is sourced from PubChem (CID 3894659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).