cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate

C17H14BrNO2 — CID 7434609

IUPACcis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate
SMILESO=C(O/N=C/c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H14BrNO2/c18-14-8-6-12(7-9-14)11-19-21-17(20)16-10-15(16)13-4-2-1-3-5-13/h1-9,11,15-16H,10H2/b19-11+/t15-,16-/m0/s1
InChIKeyBWIBJURRTJGCLL-DDMUGZQBSA-N
MW344.21 g/mol
LogP4.13
Rot. Bonds4

About cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate

cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate (PubChem CID 7434609) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate
PubChem CID7434609
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Namecis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate
SMILESO=C(O/N=C/c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H14BrNO2/c18-14-8-6-12(7-9-14)11-19-21-17(20)16-10-15(16)13-4-2-1-3-5-13/h1-9,11,15-16H,10H2/b19-11+/t15-,16-/m0/s1
InChIKeyBWIBJURRTJGCLL-DDMUGZQBSA-N
XLogP4.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 5406560
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
[(4-bromophenyl)methylideneamino] 3-phenylpropanoate
CID 3875535
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
trans-(1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 66795977
[(Z)-(4-bromophenyl)methylideneamino] 2-methylbenzoate
CID 5396246
cis-(1S,2R)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6959158
N-[(3,4-dibromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6736120
trans-(1R,2R)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 137264733

Frequently Asked Questions

What is the IUPAC name of cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate (CID 7434609) is cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate is O=C(O/N=C/c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is BWIBJURRTJGCLL-DDMUGZQBSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-14-8-6-12(7-9-14)11-19-21-17(20)16-10-15(16)13-4-2-1-3-5-13/h1-9,11,15-16H,10H2/b19-11+/t15-,16-/m0/s1.
What are the key properties of cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate?
cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 344.21 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 7434609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).