carboxy 4-(4-bromophenyl)butanimidate

C11H12BrNO3 — CID 139305121

IUPACcarboxy 4-(4-bromophenyl)butanimidate
SMILES[H]/N=C(/CCCc1ccc(Br)cc1)OC(=O)O
InChIInChI=1S/C11H12BrNO3/c12-9-6-4-8(5-7-9)2-1-3-10(13)16-11(14)15/h4-7,13H,1-3H2,(H,14,15)/b13-10-
InChIKeyOVOQHMJMESKZBI-RAXLEYEMSA-N
MW286.12 g/mol
LogP3.44
Rot. Bonds4

About carboxy 4-(4-bromophenyl)butanimidate

carboxy 4-(4-bromophenyl)butanimidate (PubChem CID 139305121) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is carboxy 4-(4-bromophenyl)butanimidate.

Molecular Properties

Compound Namecarboxy 4-(4-bromophenyl)butanimidate
PubChem CID139305121
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Namecarboxy 4-(4-bromophenyl)butanimidate
SMILES[H]/N=C(/CCCc1ccc(Br)cc1)OC(=O)O
InChIInChI=1S/C11H12BrNO3/c12-9-6-4-8(5-7-9)2-1-3-10(13)16-11(14)15/h4-7,13H,1-3H2,(H,14,15)/b13-10-
InChIKeyOVOQHMJMESKZBI-RAXLEYEMSA-N
XLogP3.44
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

carboxy 4-(4-fluorophenyl)butanimidate
CID 139304404
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
4-(4-bromophenyl)-N-hydroxybutanamide
CID 139305557
4-(4-bromophenyl)-2-oxobutanoic acid
CID 82380544
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
4-(4-bromophenyl)-N,N-dimethylbutanamide
CID 158418152
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042
methyl 4-(4-propan-2-ylphenyl)butanimidate
CID 95443204
3-[2-(4-bromophenyl)ethoxy]propanoic acid
CID 68701118
1-[4-[3-(4-bromophenyl)propyl]phenyl]propan-1-one
CID 4244816
bis[2-(4-bromophenyl)ethyl] pentanedioate
CID 91727849

Frequently Asked Questions

What is the IUPAC name of carboxy 4-(4-bromophenyl)butanimidate?
The IUPAC name of carboxy 4-(4-bromophenyl)butanimidate (CID 139305121) is carboxy 4-(4-bromophenyl)butanimidate.
What is the SMILES notation for carboxy 4-(4-bromophenyl)butanimidate?
The canonical SMILES for carboxy 4-(4-bromophenyl)butanimidate is [H]/N=C(/CCCc1ccc(Br)cc1)OC(=O)O.
What is the InChIKey of carboxy 4-(4-bromophenyl)butanimidate?
The InChIKey is OVOQHMJMESKZBI-RAXLEYEMSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-9-6-4-8(5-7-9)2-1-3-10(13)16-11(14)15/h4-7,13H,1-3H2,(H,14,15)/b13-10-.
What are the key properties of carboxy 4-(4-bromophenyl)butanimidate?
carboxy 4-(4-bromophenyl)butanimidate has a molecular weight of 286.12 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 4-(4-bromophenyl)butanimidate is sourced from PubChem (CID 139305121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).