N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide

C10H10BrClN2O — CID 169369049

IUPACN'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C10H10BrClN2O/c11-5-9(15)7-1-3-8(4-2-7)14-10(13)6-12/h1-4H,5-6H2,(H2,13,14)
InChIKeyDDDJWOWVBJDGBM-UHFFFAOYSA-N
MW289.56 g/mol
LogP2.49
Rot. Bonds4

About N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide

N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide (PubChem CID 169369049) has the molecular formula C10H10BrClN2O and a molecular weight of 289.56 g/mol. Its IUPAC name is N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide
PubChem CID169369049
Molecular FormulaC10H10BrClN2O
Molecular Weight289.56 g/mol
Exact Mass287.97
IUPAC NameN'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C10H10BrClN2O/c11-5-9(15)7-1-3-8(4-2-7)14-10(13)6-12/h1-4H,5-6H2,(H2,13,14)
InChIKeyDDDJWOWVBJDGBM-UHFFFAOYSA-N
XLogP2.49
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.56
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide (CID 169369049) is N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1ccc(C(=O)CBr)cc1.
What is the InChIKey of N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide?
The InChIKey is DDDJWOWVBJDGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O/c11-5-9(15)7-1-3-8(4-2-7)14-10(13)6-12/h1-4H,5-6H2,(H2,13,14).
What are the key properties of N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide?
N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide has a molecular weight of 289.56 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-bromoacetyl)phenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169369049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).