ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate

C13H13BrN2O3 — CID 1484099

IUPACethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate
SMILESC=CCn1c(=O)n(C(=O)OCC)c2cc(Br)ccc21
InChIInChI=1S/C13H13BrN2O3/c1-3-7-15-10-6-5-9(14)8-11(10)16(12(15)17)13(18)19-4-2/h3,5-6,8H,1,4,7H2,2H3
InChIKeyYUKBSASXSFBXCQ-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.76
Rot. Bonds3

About ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate

ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate (PubChem CID 1484099) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate
PubChem CID1484099
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Nameethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate
SMILESC=CCn1c(=O)n(C(=O)OCC)c2cc(Br)ccc21
InChIInChI=1S/C13H13BrN2O3/c1-3-7-15-10-6-5-9(14)8-11(10)16(12(15)17)13(18)19-4-2/h3,5-6,8H,1,4,7H2,2H3
InChIKeyYUKBSASXSFBXCQ-UHFFFAOYSA-N
XLogP2.76
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 1484097
CID 1484097
CID 1484098
CID 1484098
CID 3061769
CID 3061769
CID 47003447
CID 47003447
CID 9815982
CID 9815982
CID 13097910
CID 13097910
CID 82648483
CID 82648483
CID 1484096
CID 1484096
CID 59437286
CID 59437286
CID 118647428
CID 118647428
CID 118647445
CID 118647445
CID 138622297
CID 138622297

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate?
The IUPAC name of ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate (CID 1484099) is ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate is C=CCn1c(=O)n(C(=O)OCC)c2cc(Br)ccc21.
What is the InChIKey of ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate?
The InChIKey is YUKBSASXSFBXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-3-7-15-10-6-5-9(14)8-11(10)16(12(15)17)13(18)19-4-2/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate?
ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate has a molecular weight of 325.16 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-oxo-3-prop-2-enylbenzimidazole-1-carboxylate is sourced from PubChem (CID 1484099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).