2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid

C13H12BrNO3 — CID 154072833

IUPAC2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid
SMILESO=C(O)C(/C=N/c1ccc(Br)cc1)=C(O)C1CC1
InChIInChI=1S/C13H12BrNO3/c14-9-3-5-10(6-4-9)15-7-11(13(17)18)12(16)8-1-2-8/h3-8,16H,1-2H2,(H,17,18)/b12-11?,15-7+
InChIKeyGBJVNVQFRVKAQG-XCFWVMKISA-N
MW310.15 g/mol
LogP3.46
Rot. Bonds4

About 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid

2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid (PubChem CID 154072833) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid
PubChem CID154072833
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid
SMILESO=C(O)C(/C=N/c1ccc(Br)cc1)=C(O)C1CC1
InChIInChI=1S/C13H12BrNO3/c14-9-3-5-10(6-4-9)15-7-11(13(17)18)12(16)8-1-2-8/h3-8,16H,1-2H2,(H,17,18)/b12-11?,15-7+
InChIKeyGBJVNVQFRVKAQG-XCFWVMKISA-N
XLogP3.46
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid?
The IUPAC name of 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid (CID 154072833) is 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid?
The canonical SMILES for 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid is O=C(O)C(/C=N/c1ccc(Br)cc1)=C(O)C1CC1.
What is the InChIKey of 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid?
The InChIKey is GBJVNVQFRVKAQG-XCFWVMKISA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-9-3-5-10(6-4-9)15-7-11(13(17)18)12(16)8-1-2-8/h3-8,16H,1-2H2,(H,17,18)/b12-11?,15-7+.
What are the key properties of 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid?
2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid has a molecular weight of 310.15 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)iminomethyl]-3-cyclopropyl-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 154072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).