(E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid

C10H6BrNO2 — CID 15556465

IUPAC(E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H6BrNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
InChIKeyREWONLOPJHWIMK-VMPITWQZSA-N
MW252.07 g/mol
LogP2.44
Rot. Bonds2

About (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid

(E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid (PubChem CID 15556465) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid
PubChem CID15556465
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name(E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H6BrNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
InChIKeyREWONLOPJHWIMK-VMPITWQZSA-N
XLogP2.44
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid (CID 15556465) is (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid is N#C/C(=C\c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid?
The InChIKey is REWONLOPJHWIMK-VMPITWQZSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+.
What are the key properties of (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid?
(E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid has a molecular weight of 252.07 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 15556465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).