6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C17H13N5O4 — CID 3393022

IUPAC6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccccc3[N+](=O)[O-])C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C17H13N5O4/c1-10-15(2)25-13(11-5-3-4-6-12(11)22(23)24)16(7-18,8-19)17(10,9-20)14(21)26-15/h3-6,10,13,21H,1-2H3/b21-14-
InChIKeyVRKSQSZXTLVHOZ-STZFKDTASA-N
MW351.32 g/mol
LogP2.57
Rot. Bonds2

About 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3393022) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3393022
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccccc3[N+](=O)[O-])C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C17H13N5O4/c1-10-15(2)25-13(11-5-3-4-6-12(11)22(23)24)16(7-18,8-19)17(10,9-20)14(21)26-15/h3-6,10,13,21H,1-2H3/b21-14-
InChIKeyVRKSQSZXTLVHOZ-STZFKDTASA-N
XLogP2.57
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', '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 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3393022) is 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3ccccc3[N+](=O)[O-])C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is VRKSQSZXTLVHOZ-STZFKDTASA-N. The full InChI is InChI=1S/C17H13N5O4/c1-10-15(2)25-13(11-5-3-4-6-12(11)22(23)24)16(7-18,8-19)17(10,9-20)14(21)26-15/h3-6,10,13,21H,1-2H3/b21-14-.
What are the key properties of 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 351.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3393022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).