3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

C22H14N2O4 — CID 2794400

IUPAC3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H14N2O4/c25-20-17-11-6-10-16-15-9-4-5-12-18(15)23(19(16)17)21(26)22(20,24(27)28)13-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyDNMYOIKASNFPTK-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.89
Rot. Bonds3

About 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (PubChem CID 2794400) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
PubChem CID2794400
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Name3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H14N2O4/c25-20-17-11-6-10-16-15-9-4-5-12-18(15)23(19(16)17)21(26)22(20,24(27)28)13-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyDNMYOIKASNFPTK-UHFFFAOYSA-N
XLogP3.89
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The IUPAC name of 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (CID 2794400) is 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The canonical SMILES for 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is O=C1c2cccc3c4ccccc4n(c23)C(=O)C1(Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The InChIKey is DNMYOIKASNFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c25-20-17-11-6-10-16-15-9-4-5-12-18(15)23(19(16)17)21(26)22(20,24(27)28)13-14-7-2-1-3-8-14/h1-12H,13H2.
What are the key properties of 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione has a molecular weight of 370.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is sourced from PubChem (CID 2794400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).