3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

C20H10ClN5O4 — CID 66506608

IUPAC3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESO=C1c2cnc3n[nH]c(-c4ccc(Cl)cc4)c3c2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H10ClN5O4/c21-11-3-1-10(2-4-11)17-16-15-14(9-22-18(16)24-23-17)19(27)25(20(15)28)12-5-7-13(8-6-12)26(29)30/h1-9H,(H,22,23,24)
InChIKeyAAKBRZOTJOKWSV-UHFFFAOYSA-N
MW419.78 g/mol
LogP3.99
Rot. Bonds3

About 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 66506608) has the molecular formula C20H10ClN5O4 and a molecular weight of 419.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID66506608
Molecular FormulaC20H10ClN5O4
Molecular Weight419.78 g/mol
Exact Mass419.04
IUPAC Name3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESO=C1c2cnc3n[nH]c(-c4ccc(Cl)cc4)c3c2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H10ClN5O4/c21-11-3-1-10(2-4-11)17-16-15-14(9-22-18(16)24-23-17)19(27)25(20(15)28)12-5-7-13(8-6-12)26(29)30/h1-9H,(H,22,23,24)
InChIKeyAAKBRZOTJOKWSV-UHFFFAOYSA-N
XLogP3.99
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (CID 66506608) is 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is O=C1c2cnc3n[nH]c(-c4ccc(Cl)cc4)c3c2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is AAKBRZOTJOKWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClN5O4/c21-11-3-1-10(2-4-11)17-16-15-14(9-22-18(16)24-23-17)19(27)25(20(15)28)12-5-7-13(8-6-12)26(29)30/h1-9H,(H,22,23,24).
What are the key properties of 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 419.78 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 66506608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).