[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C14H15N3O5 — CID 7569242

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)CCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O5/c1-10-5-3-6-11(13(10)17(20)21)14(19)22-9-12(18)16(2)8-4-7-15/h3,5-6H,4,8-9H2,1-2H3
InChIKeyRSYTXLQFFWRLHJ-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.43
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7569242) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7569242
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)CCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O5/c1-10-5-3-6-11(13(10)17(20)21)14(19)22-9-12(18)16(2)8-4-7-15/h3,5-6H,4,8-9H2,1-2H3
InChIKeyRSYTXLQFFWRLHJ-UHFFFAOYSA-N
XLogP1.43
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.43
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-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752584
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569068
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 30395339
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313361
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 17436354
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
CID 84602215

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7569242) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N(C)CCC#N)c1[N+](=O)[O-].
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is RSYTXLQFFWRLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-10-5-3-6-11(13(10)17(20)21)14(19)22-9-12(18)16(2)8-4-7-15/h3,5-6H,4,8-9H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 305.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7569242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).