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

C23H17N5O4 — CID 4630268

IUPAC8-benzyl-6-imino-1-methyl-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)C2Cc1ccccc1
InChIInChI=1S/C23H17N5O4/c1-21-18(11-15-7-3-2-4-8-15)23(14-26,20(27)32-21)22(12-24,13-25)19(31-21)16-9-5-6-10-17(16)28(29)30/h2-10,18-19,27H,11H2,1H3/b27-20-
InChIKeyXJQCNZMDAMNXMJ-OOAXWGSJSA-N
MW427.42 g/mol
LogP3.79
Rot. Bonds4

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

8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4630268) has the molecular formula C23H17N5O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4630268
Molecular FormulaC23H17N5O4
Molecular Weight427.42 g/mol
Exact Mass427.13
IUPAC Name8-benzyl-6-imino-1-methyl-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)C2Cc1ccccc1
InChIInChI=1S/C23H17N5O4/c1-21-18(11-15-7-3-2-4-8-15)23(14-26,20(27)32-21)22(12-24,13-25)19(31-21)16-9-5-6-10-17(16)28(29)30/h2-10,18-19,27H,11H2,1H3/b27-20-
InChIKeyXJQCNZMDAMNXMJ-OOAXWGSJSA-N
XLogP3.79
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.79
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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Related Compounds

6-imino-1,8-dimethyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3393022
1-ethyl-6-imino-8-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3397629
8-benzyl-3-(4-tert-butylphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630277
8-benzyl-6-imino-1-methyl-3-(5-methylfuran-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630675
8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630402
8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630529
(1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100885210
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391631
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
(1R,4S,5S,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124716414
(1R,4S,5R,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131809

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4630268) is 8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-benzyl-6-imino-1-methyl-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)C2Cc1ccccc1.
What is the InChIKey of 8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is XJQCNZMDAMNXMJ-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H17N5O4/c1-21-18(11-15-7-3-2-4-8-15)23(14-26,20(27)32-21)22(12-24,13-25)19(31-21)16-9-5-6-10-17(16)28(29)30/h2-10,18-19,27H,11H2,1H3/b27-20-.
What are the key properties of 8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 427.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4630268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).