N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide

C15H12BrN3O — CID 114890421

IUPACN-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C15H12BrN3O/c1-10(20)18-13-3-2-4-14(8-13)19-15-6-5-12(16)7-11(15)9-17/h2-8,19H,1H3,(H,18,20)
InChIKeyNMOCXEBTOVOOLO-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.02
Rot. Bonds3

About N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide

N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide (PubChem CID 114890421) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide
PubChem CID114890421
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC NameN-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C15H12BrN3O/c1-10(20)18-13-3-2-4-14(8-13)19-15-6-5-12(16)7-11(15)9-17/h2-8,19H,1H3,(H,18,20)
InChIKeyNMOCXEBTOVOOLO-UHFFFAOYSA-N
XLogP4.02
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
CID 114890796
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
N'-(3-acetamidophenyl)-N-(4-bromo-2-methylphenyl)oxamide
CID 108526648
(4-bromo-2-cyanophenyl)urea
CID 82708837
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
CID 82708797
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
N-(3-acetamidophenyl)-5-(2-cyanoanilino)pyridine-2-carboxamide
CID 109200420
2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
3-(2-cyano-4-methylanilino)benzoic acid
CID 107926588

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide?
The IUPAC name of N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide (CID 114890421) is N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide.
What is the SMILES notation for N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide?
The canonical SMILES for N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide is CC(=O)Nc1cccc(Nc2ccc(Br)cc2C#N)c1.
What is the InChIKey of N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide?
The InChIKey is NMOCXEBTOVOOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-10(20)18-13-3-2-4-14(8-13)19-15-6-5-12(16)7-11(15)9-17/h2-8,19H,1H3,(H,18,20).
What are the key properties of N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide?
N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide has a molecular weight of 330.19 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide is sourced from PubChem (CID 114890421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).