N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide

C11H9BrClN3O2 — CID 82703908

IUPACN-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide
SMILESCC(Cl)C(=O)NC(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C11H9BrClN3O2/c1-6(13)10(17)16-11(18)15-9-3-2-8(12)4-7(9)5-14/h2-4,6H,1H3,(H2,15,16,17,18)
InChIKeyRTGBVZCQUQYDJW-UHFFFAOYSA-N
MW330.57 g/mol
LogP2.60
Rot. Bonds2

About N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide

N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide (PubChem CID 82703908) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide
PubChem CID82703908
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC NameN-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide
SMILESCC(Cl)C(=O)NC(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C11H9BrClN3O2/c1-6(13)10(17)16-11(18)15-9-3-2-8(12)4-7(9)5-14/h2-4,6H,1H3,(H2,15,16,17,18)
InChIKeyRTGBVZCQUQYDJW-UHFFFAOYSA-N
XLogP2.60
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-cyanophenyl)-2-cyanopropanamide
CID 82708389
N-[(5-bromo-2-methoxyphenyl)carbamoyl]-2-chloropropanamide
CID 54967415
(4-bromo-2-cyanophenyl)urea
CID 82708837
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
CID 82708797
2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
N-(4-bromo-2-cyanophenyl)-3,4,4-trimethylpentanamide
CID 82707700
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
3-amino-N-(4-bromo-2-cyanophenyl)-2-methoxypropanamide
CID 106113476
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide
CID 82708856
1-(4-bromo-2-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 82695331
(E)-N-(4-bromo-2-cyanophenyl)but-2-enamide
CID 82708502
2-amino-N-(4-bromo-2-cyanophenyl)-2-methylpropanamide
CID 82707939

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide?
The IUPAC name of N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide (CID 82703908) is N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide.
What is the SMILES notation for N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide?
The canonical SMILES for N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide is CC(Cl)C(=O)NC(=O)Nc1ccc(Br)cc1C#N.
What is the InChIKey of N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide?
The InChIKey is RTGBVZCQUQYDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c1-6(13)10(17)16-11(18)15-9-3-2-8(12)4-7(9)5-14/h2-4,6H,1H3,(H2,15,16,17,18).
What are the key properties of N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide?
N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide has a molecular weight of 330.57 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-cyanophenyl)carbamoyl]-2-chloropropanamide is sourced from PubChem (CID 82703908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).