3-azido-2-(4-bromoanilino)propanamide

C9H10BrN5O — CID 66426453

IUPAC3-azido-2-(4-bromoanilino)propanamide
SMILES[N-]=[N+]=NCC(Nc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C9H10BrN5O/c10-6-1-3-7(4-2-6)14-8(9(11)16)5-13-15-12/h1-4,8,14H,5H2,(H2,11,16)
InChIKeyDJYCVCTZNOUKTK-UHFFFAOYSA-N
MW284.12 g/mol
LogP2.03
Rot. Bonds5

About 3-azido-2-(4-bromoanilino)propanamide

3-azido-2-(4-bromoanilino)propanamide (PubChem CID 66426453) has the molecular formula C9H10BrN5O and a molecular weight of 284.12 g/mol. Its IUPAC name is 3-azido-2-(4-bromoanilino)propanamide.

Molecular Properties

Compound Name3-azido-2-(4-bromoanilino)propanamide
PubChem CID66426453
Molecular FormulaC9H10BrN5O
Molecular Weight284.12 g/mol
Exact Mass283.01
IUPAC Name3-azido-2-(4-bromoanilino)propanamide
SMILES[N-]=[N+]=NCC(Nc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C9H10BrN5O/c10-6-1-3-7(4-2-6)14-8(9(11)16)5-13-15-12/h1-4,8,14H,5H2,(H2,11,16)
InChIKeyDJYCVCTZNOUKTK-UHFFFAOYSA-N
XLogP2.03
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-2-(4-bromoanilino)propanamide?
The IUPAC name of 3-azido-2-(4-bromoanilino)propanamide (CID 66426453) is 3-azido-2-(4-bromoanilino)propanamide.
What is the SMILES notation for 3-azido-2-(4-bromoanilino)propanamide?
The canonical SMILES for 3-azido-2-(4-bromoanilino)propanamide is [N-]=[N+]=NCC(Nc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of 3-azido-2-(4-bromoanilino)propanamide?
The InChIKey is DJYCVCTZNOUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O/c10-6-1-3-7(4-2-6)14-8(9(11)16)5-13-15-12/h1-4,8,14H,5H2,(H2,11,16).
What are the key properties of 3-azido-2-(4-bromoanilino)propanamide?
3-azido-2-(4-bromoanilino)propanamide has a molecular weight of 284.12 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-(4-bromoanilino)propanamide is sourced from PubChem (CID 66426453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).