2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one

C17H14BrNO3 — CID 135413442

IUPAC2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2ccco2)CC(O)=C1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c18-12-3-5-13(6-4-12)19-10-14-15(20)8-11(9-16(14)21)17-2-1-7-22-17/h1-7,10-11,20H,8-9H2/b19-10+
InChIKeyLBVHMPVZJXABHO-VXLYETTFSA-N
MW360.21 g/mol
LogP4.70
Rot. Bonds3

About 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one

2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135413442) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135413442
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2ccco2)CC(O)=C1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c18-12-3-5-13(6-4-12)19-10-14-15(20)8-11(9-16(14)21)17-2-1-7-22-17/h1-7,10-11,20H,8-9H2/b19-10+
InChIKeyLBVHMPVZJXABHO-VXLYETTFSA-N
XLogP4.70
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{[(4-Ethoxyphenyl)amino]methylene}-5-(2-furyl)-1,3-cyclohexanedione
CID 135401498
2-{[(4-Ethylphenyl)amino]methylene}-5-(2-furyl)-1,3-cyclohexanedione
CID 135401662
5-Furan-2-yl-2-(p-tolylamino-methylene)-cyclohexane-1,3-dione
CID 135450678
5-(2-Furanyl)-2-[(2-phenylanilino)methylidene]cyclohexane-1,3-dione
CID 135455186
2-[(3,5-Dichloroanilino)methylidene]-5-(furan-2-yl)cyclohexane-1,3-dione
CID 135447037
5-(Furan-2-yl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 145983195
5-(2-Furyl)-2-(phenylaminomethylidene)cyclohexane-1,3-dione
CID 137183935
N-(4-bromophenyl)-1-[5-(2-fluorophenyl)furan-2-yl]methanimine
CID 11515708
N-(4-bromophenyl)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanimine
CID 50885219
(2Z)-2-[(4-bromoanilino)methylidene]-4,4,4-trifluoro-1-(2-furanyl)butane-1,3-dione
CID 91896567
N-(4-bromophenyl)-1-[5-(3-fluorophenyl)furan-2-yl]methanimine
CID 126016478
Ethyl 4-(((4-(furan-2-yl)-2,6-dioxocyclohexylidene)methyl)amino)benzoate
CID 135435898

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (CID 135413442) is 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2ccco2)CC(O)=C1/C=N/c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is LBVHMPVZJXABHO-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-12-3-5-13(6-4-12)19-10-14-15(20)8-11(9-16(14)21)17-2-1-7-22-17/h1-7,10-11,20H,8-9H2/b19-10+.
What are the key properties of 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 360.21 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135413442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).