[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate

C14H12BrNO3 — CID 91674098

IUPAC[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C14H12BrNO3/c1-9-7-11(15)3-5-13(9)14-6-4-12(18-14)8-16-19-10(2)17/h3-8H,1-2H3/b16-8+
InChIKeyJXKTUOMFGJLKQV-LZYBPNLTSA-N
MW322.16 g/mol
LogP3.91
Rot. Bonds3

About [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate

[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate (PubChem CID 91674098) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate
PubChem CID91674098
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C14H12BrNO3/c1-9-7-11(15)3-5-13(9)14-6-4-12(18-14)8-16-19-10(2)17/h3-8H,1-2H3/b16-8+
InChIKeyJXKTUOMFGJLKQV-LZYBPNLTSA-N
XLogP3.91
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-[5-(2,4-dibromophenyl)furan-2-yl]methylideneamino] acetate
CID 91674121
[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674114
(Z)-3-[5-(4-bromo-2-methylphenyl)furan-2-yl]prop-2-enamide
CID 124650754
[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate
CID 91674094
1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one
CID 81288975
[(E)-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674112
[(Z)-[5-(2-ethoxy-4-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032883
[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032878
3-[5-(4-bromo-2-methylphenyl)furan-2-yl]propanehydrazide
CID 91686849
4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126284349
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50884482

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate?
The IUPAC name of [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate (CID 91674098) is [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate?
The canonical SMILES for [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate is CC(=O)O/N=C/c1ccc(-c2ccc(Br)cc2C)o1.
What is the InChIKey of [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate?
The InChIKey is JXKTUOMFGJLKQV-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9-7-11(15)3-5-13(9)14-6-4-12(18-14)8-16-19-10(2)17/h3-8H,1-2H3/b16-8+.
What are the key properties of [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate?
[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate has a molecular weight of 322.16 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate is sourced from PubChem (CID 91674098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).