[2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone

C20H13BrN4O — CID 102193953

IUPAC[2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone
SMILES[N-]=[N+]=Nc1ccccc1/C=N/c1ccccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN4O/c21-16-11-9-14(10-12-16)20(26)17-6-2-4-8-19(17)23-13-15-5-1-3-7-18(15)24-25-22/h1-13H/b23-13+
InChIKeyNPRPEQPJPHTJOJ-YDZHTSKRSA-N
MW405.26 g/mol
LogP6.37
Rot. Bonds5

About [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone

[2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone (PubChem CID 102193953) has the molecular formula C20H13BrN4O and a molecular weight of 405.26 g/mol. Its IUPAC name is [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone
PubChem CID102193953
Molecular FormulaC20H13BrN4O
Molecular Weight405.26 g/mol
Exact Mass404.03
IUPAC Name[2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone
SMILES[N-]=[N+]=Nc1ccccc1/C=N/c1ccccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN4O/c21-16-11-9-14(10-12-16)20(26)17-6-2-4-8-19(17)23-13-15-5-1-3-7-18(15)24-25-22/h1-13H/b23-13+
InChIKeyNPRPEQPJPHTJOJ-YDZHTSKRSA-N
XLogP6.37
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.26
LogP ≤ 56.37
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone?
The IUPAC name of [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone (CID 102193953) is [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone.
What is the SMILES notation for [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone?
The canonical SMILES for [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone is [N-]=[N+]=Nc1ccccc1/C=N/c1ccccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone?
The InChIKey is NPRPEQPJPHTJOJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H13BrN4O/c21-16-11-9-14(10-12-16)20(26)17-6-2-4-8-19(17)23-13-15-5-1-3-7-18(15)24-25-22/h1-13H/b23-13+.
What are the key properties of [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone?
[2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone has a molecular weight of 405.26 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone is sourced from PubChem (CID 102193953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).