[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

C19H16ClN3O5 — CID 2616454

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H16ClN3O5/c1-13-3-5-14(6-4-13)22(10-2-9-21)18(24)12-28-19(25)16-8-7-15(23(26)27)11-17(16)20/h3-8,11H,2,10,12H2,1H3
InChIKeyRSPPWVYJXCGHNU-UHFFFAOYSA-N
MW401.81 g/mol
LogP3.66
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2616454) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2616454
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H16ClN3O5/c1-13-3-5-14(6-4-13)22(10-2-9-21)18(24)12-28-19(25)16-8-7-15(23(26)27)11-17(16)20/h3-8,11H,2,10,12H2,1H3
InChIKeyRSPPWVYJXCGHNU-UHFFFAOYSA-N
XLogP3.66
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 53.66
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)-4-methylanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959005
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2108726
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 24569443
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 41199181
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7503998
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832719
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619804

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2616454) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is RSPPWVYJXCGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-13-3-5-14(6-4-13)22(10-2-9-21)18(24)12-28-19(25)16-8-7-15(23(26)27)11-17(16)20/h3-8,11H,2,10,12H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 401.81 g/mol, XLogP of 3.66, 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)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2616454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).