[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C18H16N4O5 — CID 35987154

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccccc1
InChIInChI=1S/C18H16N4O5/c19-9-4-10-21(13-5-2-1-3-6-13)17(23)12-27-18(24)15-11-14(22(25)26)7-8-16(15)20/h1-3,5-8,11H,4,10,12,20H2
InChIKeyRFIHTWNCJSRNRK-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.28
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 35987154) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID35987154
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccccc1
InChIInChI=1S/C18H16N4O5/c19-9-4-10-21(13-5-2-1-3-6-13)17(23)12-27-18(24)15-11-14(22(25)26)7-8-16(15)20/h1-3,5-8,11H,4,10,12,20H2
InChIKeyRFIHTWNCJSRNRK-UHFFFAOYSA-N
XLogP2.28
TPSA139.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959005
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
CID 7149018

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 35987154) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate is N#CCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is RFIHTWNCJSRNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c19-9-4-10-21(13-5-2-1-3-6-13)17(23)12-27-18(24)15-11-14(22(25)26)7-8-16(15)20/h1-3,5-8,11H,4,10,12,20H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 368.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 35987154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).