N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide

C11H11BrN2O — CID 132573784

IUPACN-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide
SMILESCC(=O)N[C@H](C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O/c1-8(15)14-11(7-13)6-9-2-4-10(12)5-3-9/h2-5,11H,6H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyRMCRHTZNZGZPBX-NSHDSACASA-N
MW267.13 g/mol
LogP2.02
Rot. Bonds3

About N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide

N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide (PubChem CID 132573784) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide
PubChem CID132573784
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC NameN-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide
SMILESCC(=O)N[C@H](C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O/c1-8(15)14-11(7-13)6-9-2-4-10(12)5-3-9/h2-5,11H,6H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyRMCRHTZNZGZPBX-NSHDSACASA-N
XLogP2.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide?
The IUPAC name of N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide (CID 132573784) is N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide.
What is the SMILES notation for N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide?
The canonical SMILES for N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide is CC(=O)N[C@H](C#N)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide?
The InChIKey is RMCRHTZNZGZPBX-NSHDSACASA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-8(15)14-11(7-13)6-9-2-4-10(12)5-3-9/h2-5,11H,6H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide?
N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide has a molecular weight of 267.13 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide is sourced from PubChem (CID 132573784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).