2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide

C16H14BrN3O5 — CID 135472513

IUPAC2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14BrN3O5/c1-10(25-14-5-2-12(17)3-6-14)16(22)19-18-9-11-8-13(20(23)24)4-7-15(11)21/h2-10,21H,1H3,(H,19,22)/b18-9-
InChIKeyURBMXTORXKKGAL-NVMNQCDNSA-N
MW408.21 g/mol
LogP2.98
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide

2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 135472513) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID135472513
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14BrN3O5/c1-10(25-14-5-2-12(17)3-6-14)16(22)19-18-9-11-8-13(20(23)24)4-7-15(11)21/h2-10,21H,1H3,(H,19,22)/b18-9-
InChIKeyURBMXTORXKKGAL-NVMNQCDNSA-N
XLogP2.98
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 135682567
(2R)-2-(3-chlorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135783828
(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethylphenoxy)propanamide
CID 135604365
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
(2R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 136766986
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 5147897
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 135659369
4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 171131713
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 4927415
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (CID 135472513) is 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is CC(Oc1ccc(Br)cc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is URBMXTORXKKGAL-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-10(25-14-5-2-12(17)3-6-14)16(22)19-18-9-11-8-13(20(23)24)4-7-15(11)21/h2-10,21H,1H3,(H,19,22)/b18-9-.
What are the key properties of 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 408.21 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 135472513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).