Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate

Name: Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₂BrNO₄ — CID 156868383

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate

SMILESCOC(=O)/C=C/c1cc(Br)ccc1-c1ccccc1[N+](=O)[O-]

InChIInChI=1S/C16H12BrNO4/c1-22-16(19)9-6-11-10-12(17)7-8-13(11)14-4-2-3-5-15(14)18(20)21/h2-10H,1H3/b9-6+

InChIKeyALBSMLUNBVKYRP-RMKNXTFCSA-N

MW362.18 g/mol

LogP4.21

Rot. Bonds4

About Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate

Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate (PubChem CID 156868383) has the molecular formula C₁₆H₁₂BrNO₄ and a molecular weight of 362.18 g/mol. Its IUPAC name is methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name	Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
PubChem CID	156868383
Molecular Formula	C₁₆H₁₂BrNO₄
Molecular Weight	362.18 g/mol
Exact Mass	360.99
IUPAC Name	methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
SMILES	COC(=O)/C=C/c1cc(Br)ccc1-c1ccccc1[N+](=O)[O-]
InChI	InChI=1S/C16H12BrNO4/c1-22-16(19)9-6-11-10-12(17)7-8-13(11)14-4-2-3-5-15(14)18(20)21/h2-10H,1H3/b9-6+
InChIKey	ALBSMLUNBVKYRP-RMKNXTFCSA-N
XLogP	4.21
TPSA	69.44 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.18
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate?

The IUPAC name of Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate (CID 156868383) is methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate.

What is the SMILES notation for Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate?

The canonical SMILES for Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Br)ccc1-c1ccccc1[N+](=O)[O-].

What is the InChIKey of Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate?

The InChIKey is ALBSMLUNBVKYRP-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-22-16(19)9-6-11-10-12(17)7-8-13(11)14-4-2-3-5-15(14)18(20)21/h2-10H,1H3/b9-6+.

What are the key properties of Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate?

Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate has a molecular weight of 362.18 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 156868383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 156868383 — identifiers, structure, computed properties (public domain)

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