N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide

C19H19N5O6 — CID 3921382

IUPACN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=CC1C(=O)NC(=O)N(C2CC3CCC2C3)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O6/c25-16(11-3-5-13(6-4-11)24(29)30)22-20-9-14-17(26)21-19(28)23(18(14)27)15-8-10-1-2-12(15)7-10/h3-6,9-10,12,14-15H,1-2,7-8H2,(H,22,25)(H,21,26,28)
InChIKeyCVIZAODZMOXIHL-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.19
Rot. Bonds5

About N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide

N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide (PubChem CID 3921382) has the molecular formula C19H19N5O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide
PubChem CID3921382
Molecular FormulaC19H19N5O6
Molecular Weight413.39 g/mol
Exact Mass413.13
IUPAC NameN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=CC1C(=O)NC(=O)N(C2CC3CCC2C3)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O6/c25-16(11-3-5-13(6-4-11)24(29)30)22-20-9-14-17(26)21-19(28)23(18(14)27)15-8-10-1-2-12(15)7-10/h3-6,9-10,12,14-15H,1-2,7-8H2,(H,22,25)(H,21,26,28)
InChIKeyCVIZAODZMOXIHL-UHFFFAOYSA-N
XLogP1.19
TPSA151.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide (CID 3921382) is N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide is O=C(NN=CC1C(=O)NC(=O)N(C2CC3CCC2C3)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide?
The InChIKey is CVIZAODZMOXIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6/c25-16(11-3-5-13(6-4-11)24(29)30)22-20-9-14-17(26)21-19(28)23(18(14)27)15-8-10-1-2-12(15)7-10/h3-6,9-10,12,14-15H,1-2,7-8H2,(H,22,25)(H,21,26,28).
What are the key properties of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide?
N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide has a molecular weight of 413.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 3921382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).