[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate

C18H15N3O5 — CID 2351836

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H15N3O5/c19-10-5-11-20(15-7-2-1-3-8-15)17(22)13-26-18(23)14-6-4-9-16(12-14)21(24)25/h1-4,6-9,12H,5,11,13H2
InChIKeyFYNMVVIOZSYLPT-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.70
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2351836) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID2351836
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H15N3O5/c19-10-5-11-20(15-7-2-1-3-8-15)17(22)13-26-18(23)14-6-4-9-16(12-14)21(24)25/h1-4,6-9,12H,5,11,13H2
InChIKeyFYNMVVIOZSYLPT-UHFFFAOYSA-N
XLogP2.70
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate (CID 2351836) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate is N#CCCN(C(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is FYNMVVIOZSYLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c19-10-5-11-20(15-7-2-1-3-8-15)17(22)13-26-18(23)14-6-4-9-16(12-14)21(24)25/h1-4,6-9,12H,5,11,13H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 353.33 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2351836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).