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

C22H12Cl3N5O4 — CID 4628553

IUPAC3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3cc([N+](=O)[O-])ccc3Cl)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H12Cl3N5O4/c1-11-21(10-28)19(29)34-22(11,15-4-2-12(23)6-17(15)25)33-18(20(21,8-26)9-27)14-7-13(30(31)32)3-5-16(14)24/h2-7,11,18,29H,1H3/b29-19-
InChIKeyFYAIJJUIKHPTSV-CEUNXORHSA-N
MW516.73 g/mol
LogP5.67
Rot. Bonds3

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

3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4628553) has the molecular formula C22H12Cl3N5O4 and a molecular weight of 516.73 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4628553
Molecular FormulaC22H12Cl3N5O4
Molecular Weight516.73 g/mol
Exact Mass515.00
IUPAC Name3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3cc([N+](=O)[O-])ccc3Cl)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H12Cl3N5O4/c1-11-21(10-28)19(29)34-22(11,15-4-2-12(23)6-17(15)25)33-18(20(21,8-26)9-27)14-7-13(30(31)32)3-5-16(14)24/h2-7,11,18,29H,1H3/b29-19-
InChIKeyFYAIJJUIKHPTSV-CEUNXORHSA-N
XLogP5.67
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 55.67
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 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4628553) is 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3cc([N+](=O)[O-])ccc3Cl)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is FYAIJJUIKHPTSV-CEUNXORHSA-N. The full InChI is InChI=1S/C22H12Cl3N5O4/c1-11-21(10-28)19(29)34-22(11,15-4-2-12(23)6-17(15)25)33-18(20(21,8-26)9-27)14-7-13(30(31)32)3-5-16(14)24/h2-7,11,18,29H,1H3/b29-19-.
What are the key properties of 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 516.73 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-1-(2,4-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4628553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).