1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone

C12H11BrN2O — CID 140808655

IUPAC1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone
SMILES[N-]=[N+]=CC(=O)C1CC1Cc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O/c13-10-3-1-8(2-4-10)5-9-6-11(9)12(16)7-15-14/h1-4,7,9,11H,5-6H2
InChIKeyPTHWSCNZRDGQOF-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.50
Rot. Bonds4

About 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone

1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone (PubChem CID 140808655) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone
PubChem CID140808655
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone
SMILES[N-]=[N+]=CC(=O)C1CC1Cc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O/c13-10-3-1-8(2-4-10)5-9-6-11(9)12(16)7-15-14/h1-4,7,9,11H,5-6H2
InChIKeyPTHWSCNZRDGQOF-UHFFFAOYSA-N
XLogP2.50
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone?
The IUPAC name of 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone (CID 140808655) is 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone.
What is the SMILES notation for 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone?
The canonical SMILES for 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone is [N-]=[N+]=CC(=O)C1CC1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone?
The InChIKey is PTHWSCNZRDGQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c13-10-3-1-8(2-4-10)5-9-6-11(9)12(16)7-15-14/h1-4,7,9,11H,5-6H2.
What are the key properties of 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone?
1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone has a molecular weight of 279.14 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)methyl]cyclopropyl]-2-diazoethanone is sourced from PubChem (CID 140808655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).