trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C17H15BrN2O2 — CID 137264733

IUPACtrans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H15BrN2O2/c18-13-6-7-16(21)12(8-13)10-19-20-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,21H,9H2,(H,20,22)/b19-10+/t14-,15+/m0/s1
InChIKeyPHSYTYIHVPUCFZ-KDARVREZSA-N
MW359.22 g/mol
LogP3.41
Rot. Bonds4

About trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 137264733) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID137264733
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Nametrans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H15BrN2O2/c18-13-6-7-16(21)12(8-13)10-19-20-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,21H,9H2,(H,20,22)/b19-10+/t14-,15+/m0/s1
InChIKeyPHSYTYIHVPUCFZ-KDARVREZSA-N
XLogP3.41
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
cis-(1R,2S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975061
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063
trans-(1R,2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135688132
N-[(3,4-dibromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6736120
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
trans-(1S,2S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5394841
(1S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136786083
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3095682
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135472421

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 137264733) is trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C/c1cc(Br)ccc1O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is PHSYTYIHVPUCFZ-KDARVREZSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c18-13-6-7-16(21)12(8-13)10-19-20-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,21H,9H2,(H,20,22)/b19-10+/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 359.22 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 137264733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).