(2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate

C22H16N2O4 — CID 3039374

IUPAC(2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])N1C2Cc3ccccc3C1c1ccccc12
InChIInChI=1S/C22H16N2O4/c25-22(28-20-12-6-5-11-18(20)24(26)27)23-19-13-14-7-1-2-8-15(14)21(23)17-10-4-3-9-16(17)19/h1-12,19,21H,13H2
InChIKeyNRAULKLMXWPURE-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.80
Rot. Bonds2

About (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate

(2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate (PubChem CID 3039374) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate
PubChem CID3039374
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name(2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])N1C2Cc3ccccc3C1c1ccccc12
InChIInChI=1S/C22H16N2O4/c25-22(28-20-12-6-5-11-18(20)24(26)27)23-19-13-14-7-1-2-8-15(14)21(23)17-10-4-3-9-16(17)19/h1-12,19,21H,13H2
InChIKeyNRAULKLMXWPURE-UHFFFAOYSA-N
XLogP4.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate?
The IUPAC name of (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate (CID 3039374) is (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate.
What is the SMILES notation for (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate?
The canonical SMILES for (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate is O=C(Oc1ccccc1[N+](=O)[O-])N1C2Cc3ccccc3C1c1ccccc12.
What is the InChIKey of (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate?
The InChIKey is NRAULKLMXWPURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-22(28-20-12-6-5-11-18(20)24(26)27)23-19-13-14-7-1-2-8-15(14)21(23)17-10-4-3-9-16(17)19/h1-12,19,21H,13H2.
What are the key properties of (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate?
(2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate is sourced from PubChem (CID 3039374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).