2-cyanoethyl 4-nitrobenzoate

C10H8N2O4 — CID 71397538

IUPAC2-cyanoethyl 4-nitrobenzoate
SMILESN#CCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O4/c11-6-1-7-16-10(13)8-2-4-9(5-3-8)12(14)15/h2-5H,1,7H2
InChIKeyPTXPYDHZNUDZJN-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.67
Rot. Bonds4

About 2-cyanoethyl 4-nitrobenzoate

2-cyanoethyl 4-nitrobenzoate (PubChem CID 71397538) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-cyanoethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-cyanoethyl 4-nitrobenzoate
PubChem CID71397538
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-cyanoethyl 4-nitrobenzoate
SMILESN#CCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O4/c11-6-1-7-16-10(13)8-2-4-9(5-3-8)12(14)15/h2-5H,1,7H2
InChIKeyPTXPYDHZNUDZJN-UHFFFAOYSA-N
XLogP1.67
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
acetyloxymethyl 4-nitrobenzoate
CID 141015778
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-nitrobenzoate?
The IUPAC name of 2-cyanoethyl 4-nitrobenzoate (CID 71397538) is 2-cyanoethyl 4-nitrobenzoate.
What is the SMILES notation for 2-cyanoethyl 4-nitrobenzoate?
The canonical SMILES for 2-cyanoethyl 4-nitrobenzoate is N#CCCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-cyanoethyl 4-nitrobenzoate?
The InChIKey is PTXPYDHZNUDZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c11-6-1-7-16-10(13)8-2-4-9(5-3-8)12(14)15/h2-5H,1,7H2.
What are the key properties of 2-cyanoethyl 4-nitrobenzoate?
2-cyanoethyl 4-nitrobenzoate has a molecular weight of 220.18 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-nitrobenzoate is sourced from PubChem (CID 71397538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).