[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate

C15H14BrN3O5 — CID 7726040

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C15H14BrN3O5/c1-15(8-17,10-3-4-10)18-13(20)7-24-14(21)9-2-5-11(16)12(6-9)19(22)23/h2,5-6,10H,3-4,7H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyXCLNPUWWZDXNSR-HNNXBMFYSA-N
MW396.20 g/mol
LogP2.32
Rot. Bonds6

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate (PubChem CID 7726040) has the molecular formula C15H14BrN3O5 and a molecular weight of 396.20 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
PubChem CID7726040
Molecular FormulaC15H14BrN3O5
Molecular Weight396.20 g/mol
Exact Mass395.01
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C15H14BrN3O5/c1-15(8-17,10-3-4-10)18-13(20)7-24-14(21)9-2-5-11(16)12(6-9)19(22)23/h2,5-6,10H,3-4,7H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyXCLNPUWWZDXNSR-HNNXBMFYSA-N
XLogP2.32
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 52.32
H-Bond Donors ≤ 51
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-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649995
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725948
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851956
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715008
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190398
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521086
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725919
[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203717
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595513
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 47058585
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952939

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate (CID 7726040) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate is C[C@@](C#N)(NC(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is XCLNPUWWZDXNSR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14BrN3O5/c1-15(8-17,10-3-4-10)18-13(20)7-24-14(21)9-2-5-11(16)12(6-9)19(22)23/h2,5-6,10H,3-4,7H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 396.20 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7726040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).