phenyl 2-(3-bromophenyl)-2-diazoacetate

C14H9BrN2O2 — CID 162411577

IUPACphenyl 2-(3-bromophenyl)-2-diazoacetate
SMILES[N-]=[N+]=C(C(=O)Oc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C14H9BrN2O2/c15-11-6-4-5-10(9-11)13(17-16)14(18)19-12-7-2-1-3-8-12/h1-9H
InChIKeyUFFPAWCLDVPWMS-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.07
Rot. Bonds3

About phenyl 2-(3-bromophenyl)-2-diazoacetate

phenyl 2-(3-bromophenyl)-2-diazoacetate (PubChem CID 162411577) has the molecular formula C14H9BrN2O2 and a molecular weight of 317.14 g/mol. Its IUPAC name is phenyl 2-(3-bromophenyl)-2-diazoacetate.

Molecular Properties

Compound Namephenyl 2-(3-bromophenyl)-2-diazoacetate
PubChem CID162411577
Molecular FormulaC14H9BrN2O2
Molecular Weight317.14 g/mol
Exact Mass315.98
IUPAC Namephenyl 2-(3-bromophenyl)-2-diazoacetate
SMILES[N-]=[N+]=C(C(=O)Oc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C14H9BrN2O2/c15-11-6-4-5-10(9-11)13(17-16)14(18)19-12-7-2-1-3-8-12/h1-9H
InChIKeyUFFPAWCLDVPWMS-UHFFFAOYSA-N
XLogP3.07
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
3-bromobenzoic acid;ethane
CID 143530590
N-benzoyl-3-bromobenzamide
CID 118577200
phenyl 2-diazo-3-phenylpropanoate
CID 175187797
(2-methylphenyl) 3-bromobenzoate
CID 530789
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
diphenyl oxalate;ethane
CID 162013592
bromobenzene;3-ethoxybenzoic acid
CID 174626248
(4-bromophenyl) 3-phenoxybenzoate
CID 7900834
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(3-bromophenyl)-2-diazoacetate?
The IUPAC name of phenyl 2-(3-bromophenyl)-2-diazoacetate (CID 162411577) is phenyl 2-(3-bromophenyl)-2-diazoacetate.
What is the SMILES notation for phenyl 2-(3-bromophenyl)-2-diazoacetate?
The canonical SMILES for phenyl 2-(3-bromophenyl)-2-diazoacetate is [N-]=[N+]=C(C(=O)Oc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of phenyl 2-(3-bromophenyl)-2-diazoacetate?
The InChIKey is UFFPAWCLDVPWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O2/c15-11-6-4-5-10(9-11)13(17-16)14(18)19-12-7-2-1-3-8-12/h1-9H.
What are the key properties of phenyl 2-(3-bromophenyl)-2-diazoacetate?
phenyl 2-(3-bromophenyl)-2-diazoacetate has a molecular weight of 317.14 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(3-bromophenyl)-2-diazoacetate is sourced from PubChem (CID 162411577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).