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

C16H14BrN3O4 — CID 5334904

IUPAC2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrN3O4/c1-11(24-15-7-5-13(17)6-8-15)16(21)19-18-10-12-3-2-4-14(9-12)20(22)23/h2-11H,1H3,(H,19,21)/b18-10+
InChIKeyULUUONRBKYKNEE-VCHYOVAHSA-N
MW392.21 g/mol
LogP3.27
Rot. Bonds6

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

2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide (PubChem CID 5334904) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide
PubChem CID5334904
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrN3O4/c1-11(24-15-7-5-13(17)6-8-15)16(21)19-18-10-12-3-2-4-14(9-12)20(22)23/h2-11H,1H3,(H,19,21)/b18-10+
InChIKeyULUUONRBKYKNEE-VCHYOVAHSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide (CID 5334904) is 2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide is CC(Oc1ccc(Br)cc1)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is ULUUONRBKYKNEE-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14BrN3O4/c1-11(24-15-7-5-13(17)6-8-15)16(21)19-18-10-12-3-2-4-14(9-12)20(22)23/h2-11H,1H3,(H,19,21)/b18-10+.
What are the key properties of 2-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide?
2-(4-bromophenoxy)-N-[(E)-(3-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-(4-bromophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 5334904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).