[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate

C20H15ClN4O5 — CID 30627947

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])N(C)c2ccccc21
InChIInChI=1S/C20H15ClN4O5/c1-23-16-5-3-4-6-17(16)24(2)19(23)14(10-22)18(26)11-30-20(27)13-9-12(21)7-8-15(13)25(28)29/h3-9H,11H2,1-2H3
InChIKeySPGZKNJLFZQVBA-UHFFFAOYSA-N
MW426.82 g/mol
LogP3.30
Rot. Bonds5

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate (PubChem CID 30627947) has the molecular formula C20H15ClN4O5 and a molecular weight of 426.82 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate
PubChem CID30627947
Molecular FormulaC20H15ClN4O5
Molecular Weight426.82 g/mol
Exact Mass426.07
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])N(C)c2ccccc21
InChIInChI=1S/C20H15ClN4O5/c1-23-16-5-3-4-6-17(16)24(2)19(23)14(10-22)18(26)11-30-20(27)13-9-12(21)7-8-15(13)25(28)29/h3-9H,11H2,1-2H3
InChIKeySPGZKNJLFZQVBA-UHFFFAOYSA-N
XLogP3.30
TPSA116.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 53.30
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'}

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Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate
CID 43050574
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
CID 7365777
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 24530456
4-(2-chloro-5-methylphenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 38861336
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617034
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3882676
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
hexyl 5-chloro-2-nitrobenzoate
CID 55258684

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate (CID 30627947) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate is CN1C(=C(C#N)C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate?
The InChIKey is SPGZKNJLFZQVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O5/c1-23-16-5-3-4-6-17(16)24(2)19(23)14(10-22)18(26)11-30-20(27)13-9-12(21)7-8-15(13)25(28)29/h3-9H,11H2,1-2H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate has a molecular weight of 426.82 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 30627947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).