2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide

C16H14BrN3O4 — CID 4303081

IUPAC2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14BrN3O4/c1-11(24-15-4-2-3-13(17)9-15)16(21)19-18-10-12-5-7-14(8-6-12)20(22)23/h2-11H,1H3,(H,19,21)
InChIKeyLBXIQLNLQUPPTE-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.27
Rot. Bonds6

About 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide

2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide (PubChem CID 4303081) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
PubChem CID4303081
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14BrN3O4/c1-11(24-15-4-2-3-13(17)9-15)16(21)19-18-10-12-5-7-14(8-6-12)20(22)23/h2-11H,1H3,(H,19,21)
InChIKeyLBXIQLNLQUPPTE-UHFFFAOYSA-N
XLogP3.27
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4672562
(2S)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784407
(2R)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784413
(2R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(3-nitrophenoxy)propanamide
CID 92644710
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 135659369
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 5147897
(2R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 136766986
(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide
CID 9245474
(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135472513
2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide
CID 3791955
(2R)-2-(4-chlorophenoxy)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 787801

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide (CID 4303081) is 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide is CC(Oc1cccc(Br)c1)C(=O)NN=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide?
The InChIKey is LBXIQLNLQUPPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4/c1-11(24-15-4-2-3-13(17)9-15)16(21)19-18-10-12-5-7-14(8-6-12)20(22)23/h2-11H,1H3,(H,19,21).
What are the key properties of 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide?
2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide has a molecular weight of 392.21 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 4303081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).