[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

C18H16N4O5 — CID 7262293

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-11(17(23)21-14-5-3-4-12(8-14)10-19)27-18(24)13-6-7-15(20-2)16(9-13)22(25)26/h3-9,11,20H,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyWIHIKCSDPZZGLH-LLVKDONJSA-N
MW368.35 g/mol
LogP2.69
Rot. Bonds6

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262293) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7262293
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-11(17(23)21-14-5-3-4-12(8-14)10-19)27-18(24)13-6-7-15(20-2)16(9-13)22(25)26/h3-9,11,20H,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyWIHIKCSDPZZGLH-LLVKDONJSA-N
XLogP2.69
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361792
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 46623863
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583024
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (CID 7262293) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is WIHIKCSDPZZGLH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-11(17(23)21-14-5-3-4-12(8-14)10-19)27-18(24)13-6-7-15(20-2)16(9-13)22(25)26/h3-9,11,20H,1-2H3,(H,21,23)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 368.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).