3-bromopropyl 2-diazopropanoate

C6H9BrN2O2 — CID 170556200

IUPAC3-bromopropyl 2-diazopropanoate
SMILESCC(=[N+]=[N-])C(=O)OCCCBr
InChIInChI=1S/C6H9BrN2O2/c1-5(9-8)6(10)11-4-2-3-7/h2-4H2,1H3
InChIKeyXHZLPQKVPHMQND-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.01
Rot. Bonds4

About 3-bromopropyl 2-diazopropanoate

3-bromopropyl 2-diazopropanoate (PubChem CID 170556200) has the molecular formula C6H9BrN2O2 and a molecular weight of 221.05 g/mol. Its IUPAC name is 3-bromopropyl 2-diazopropanoate.

Molecular Properties

Compound Name3-bromopropyl 2-diazopropanoate
PubChem CID170556200
Molecular FormulaC6H9BrN2O2
Molecular Weight221.05 g/mol
Exact Mass219.98
IUPAC Name3-bromopropyl 2-diazopropanoate
SMILESCC(=[N+]=[N-])C(=O)OCCCBr
InChIInChI=1S/C6H9BrN2O2/c1-5(9-8)6(10)11-4-2-3-7/h2-4H2,1H3
InChIKeyXHZLPQKVPHMQND-UHFFFAOYSA-N
XLogP1.01
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-diazopropanoate
CID 164520840
bis(3-bromopropyl) hexanedioate
CID 11188379
10-bromodecyl 2-methylprop-2-enoate
CID 15153821
13-bromo-2-diazotridecan-3-one
CID 139243657
bis(4-bromobutyl) butanedioate
CID 90257094
6-bromohexyl carbamate
CID 174934401
2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
10-bromodecyl 8-bromooctanoate
CID 71420607
3-chloropropyl 2-oxopropanoate
CID 55302945
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2-diazopropanoate?
The IUPAC name of 3-bromopropyl 2-diazopropanoate (CID 170556200) is 3-bromopropyl 2-diazopropanoate.
What is the SMILES notation for 3-bromopropyl 2-diazopropanoate?
The canonical SMILES for 3-bromopropyl 2-diazopropanoate is CC(=[N+]=[N-])C(=O)OCCCBr.
What is the InChIKey of 3-bromopropyl 2-diazopropanoate?
The InChIKey is XHZLPQKVPHMQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O2/c1-5(9-8)6(10)11-4-2-3-7/h2-4H2,1H3.
What are the key properties of 3-bromopropyl 2-diazopropanoate?
3-bromopropyl 2-diazopropanoate has a molecular weight of 221.05 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 2-diazopropanoate is sourced from PubChem (CID 170556200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).