[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

C18H15N3O5 — CID 8628170

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-13-11-14(7-8-16(13)21(24)25)18(23)26-12-17(22)20(10-9-19)15-5-3-2-4-6-15/h2-8,11H,10,12H2,1H3
InChIKeyAFDNAFHNHOVKLB-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.62
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 8628170) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID8628170
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-13-11-14(7-8-16(13)21(24)25)18(23)26-12-17(22)20(10-9-19)15-5-3-2-4-6-15/h2-8,11H,10,12H2,1H3
InChIKeyAFDNAFHNHOVKLB-UHFFFAOYSA-N
XLogP2.62
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 55308525
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide
CID 8564308
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628403
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013484
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 27311795
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 8628170) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is AFDNAFHNHOVKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-13-11-14(7-8-16(13)21(24)25)18(23)26-12-17(22)20(10-9-19)15-5-3-2-4-6-15/h2-8,11H,10,12H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 353.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8628170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).