[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C20H15N3O7 — CID 7716582

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H15N3O7/c1-12(20(25)22-15-4-2-3-13(7-15)10-21)30-19(24)6-5-14-8-17-18(29-11-28-17)9-16(14)23(26)27/h2-9,12H,11H2,1H3,(H,22,25)/b6-5+/t12-/m0/s1
InChIKeyZMFNBUOBDGVZPO-FYJFLYSWSA-N
MW409.35 g/mol
LogP2.78
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7716582) has the molecular formula C20H15N3O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7716582
Molecular FormulaC20H15N3O7
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H15N3O7/c1-12(20(25)22-15-4-2-3-13(7-15)10-21)30-19(24)6-5-14-8-17-18(29-11-28-17)9-16(14)23(26)27/h2-9,12H,11H2,1H3,(H,22,25)/b6-5+/t12-/m0/s1
InChIKeyZMFNBUOBDGVZPO-FYJFLYSWSA-N
XLogP2.78
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716595
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958821
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716562
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724391
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958822
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020971
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(2-nitrophenyl)prop-2-enoate
CID 7042844
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022296
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 7716582) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is ZMFNBUOBDGVZPO-FYJFLYSWSA-N. The full InChI is InChI=1S/C20H15N3O7/c1-12(20(25)22-15-4-2-3-13(7-15)10-21)30-19(24)6-5-14-8-17-18(29-11-28-17)9-16(14)23(26)27/h2-9,12H,11H2,1H3,(H,22,25)/b6-5+/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 409.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7716582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).