1-cyanoethyl 4-chloro-2-nitrobenzoate

C10H7ClN2O4 — CID 16796803

IUPAC1-cyanoethyl 4-chloro-2-nitrobenzoate
SMILESCC(C#N)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O4/c1-6(5-12)17-10(14)8-3-2-7(11)4-9(8)13(15)16/h2-4,6H,1H3
InChIKeyHYRPMYGGUWPIQA-UHFFFAOYSA-N
MW254.63 g/mol
LogP2.32
Rot. Bonds3

About 1-cyanoethyl 4-chloro-2-nitrobenzoate

1-cyanoethyl 4-chloro-2-nitrobenzoate (PubChem CID 16796803) has the molecular formula C10H7ClN2O4 and a molecular weight of 254.63 g/mol. Its IUPAC name is 1-cyanoethyl 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name1-cyanoethyl 4-chloro-2-nitrobenzoate
PubChem CID16796803
Molecular FormulaC10H7ClN2O4
Molecular Weight254.63 g/mol
Exact Mass254.01
IUPAC Name1-cyanoethyl 4-chloro-2-nitrobenzoate
SMILESCC(C#N)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O4/c1-6(5-12)17-10(14)8-3-2-7(11)4-9(8)13(15)16/h2-4,6H,1H3
InChIKeyHYRPMYGGUWPIQA-UHFFFAOYSA-N
XLogP2.32
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616815
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
CID 67899641
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile
CID 54546740
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 4-chloro-2-nitrobenzoate?
The IUPAC name of 1-cyanoethyl 4-chloro-2-nitrobenzoate (CID 16796803) is 1-cyanoethyl 4-chloro-2-nitrobenzoate.
What is the SMILES notation for 1-cyanoethyl 4-chloro-2-nitrobenzoate?
The canonical SMILES for 1-cyanoethyl 4-chloro-2-nitrobenzoate is CC(C#N)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyanoethyl 4-chloro-2-nitrobenzoate?
The InChIKey is HYRPMYGGUWPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4/c1-6(5-12)17-10(14)8-3-2-7(11)4-9(8)13(15)16/h2-4,6H,1H3.
What are the key properties of 1-cyanoethyl 4-chloro-2-nitrobenzoate?
1-cyanoethyl 4-chloro-2-nitrobenzoate has a molecular weight of 254.63 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 16796803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).