7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid

C20H19N3O5 — CID 44667316

IUPAC7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)C12
InChIInChI=1S/C20H19N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2,(H,25,26)
InChIKeyYUEJFTLURJVZMA-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.01
Rot. Bonds2

About 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid

7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid (PubChem CID 44667316) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid
PubChem CID44667316
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)C12
InChIInChI=1S/C20H19N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2,(H,25,26)
InChIKeyYUEJFTLURJVZMA-UHFFFAOYSA-N
XLogP2.01
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid?
The IUPAC name of 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid (CID 44667316) is 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid.
What is the SMILES notation for 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid?
The canonical SMILES for 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid is O=C(O)C1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)C12.
What is the InChIKey of 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid?
The InChIKey is YUEJFTLURJVZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2,(H,25,26).
What are the key properties of 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid?
7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylic acid is sourced from PubChem (CID 44667316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).