2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile

C21H15N5O5 — CID 27011267

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)N(C)c2ccccc21
InChIInChI=1S/C21H15N5O5/c1-23-16-5-3-4-6-17(16)24(2)19(23)15(10-22)18(27)11-25-20(28)13-8-7-12(26(30)31)9-14(13)21(25)29/h3-9H,11H2,1-2H3
InChIKeyBQEXFQYADJXTOB-UHFFFAOYSA-N
MW417.38 g/mol
LogP2.08
Rot. Bonds4

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile (PubChem CID 27011267) has the molecular formula C21H15N5O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile
PubChem CID27011267
Molecular FormulaC21H15N5O5
Molecular Weight417.38 g/mol
Exact Mass417.11
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)N(C)c2ccccc21
InChIInChI=1S/C21H15N5O5/c1-23-16-5-3-4-6-17(16)24(2)19(23)15(10-22)18(27)11-25-20(28)13-8-7-12(26(30)31)9-14(13)21(25)29/h3-9H,11H2,1-2H3
InChIKeyBQEXFQYADJXTOB-UHFFFAOYSA-N
XLogP2.08
TPSA127.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2346726
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate
CID 10357484
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 41476389

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile (CID 27011267) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile is CN1C(=C(C#N)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)N(C)c2ccccc21.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile?
The InChIKey is BQEXFQYADJXTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5/c1-23-16-5-3-4-6-17(16)24(2)19(23)15(10-22)18(27)11-25-20(28)13-8-7-12(26(30)31)9-14(13)21(25)29/h3-9H,11H2,1-2H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile has a molecular weight of 417.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-(5-nitro-1,3-dioxoisoindol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 27011267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).