(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide

C17H14BrN3O6 — CID 28839107

IUPAC(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H14BrN3O6/c1-10(27-14-5-3-2-4-13(14)21(23)24)17(22)20-19-8-11-6-15-16(7-12(11)18)26-9-25-15/h2-8,10H,9H2,1H3,(H,20,22)/b19-8-/t10-/m0/s1
InChIKeyFTCPGBYJARGIQA-JZGLZFLKSA-N
MW436.22 g/mol
LogP3.00
Rot. Bonds6

About (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide

(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide (PubChem CID 28839107) has the molecular formula C17H14BrN3O6 and a molecular weight of 436.22 g/mol. Its IUPAC name is (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
PubChem CID28839107
Molecular FormulaC17H14BrN3O6
Molecular Weight436.22 g/mol
Exact Mass435.01
IUPAC Name(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H14BrN3O6/c1-10(27-14-5-3-2-4-13(14)21(23)24)17(22)20-19-8-11-6-15-16(7-12(11)18)26-9-25-15/h2-8,10H,9H2,1H3,(H,20,22)/b19-8-/t10-/m0/s1
InChIKeyFTCPGBYJARGIQA-JZGLZFLKSA-N
XLogP3.00
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839102
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide
CID 28839072
(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839017
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5434404
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide
CID 5123615
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 99694848
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
N-[(E)-2,3-dihydrochromen-4-ylideneamino]-2-(2-nitrophenoxy)propanamide
CID 10736902

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide (CID 28839107) is (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide is C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The InChIKey is FTCPGBYJARGIQA-JZGLZFLKSA-N. The full InChI is InChI=1S/C17H14BrN3O6/c1-10(27-14-5-3-2-4-13(14)21(23)24)17(22)20-19-8-11-6-15-16(7-12(11)18)26-9-25-15/h2-8,10H,9H2,1H3,(H,20,22)/b19-8-/t10-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide has a molecular weight of 436.22 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 28839107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).