2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile

C14H12BrN3O3 — CID 91088762

IUPAC2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
SMILESCc1c(-n2c(O)c3n(c2=O)CC[C@H]3O)ccc(C#N)c1Br
InChIInChI=1S/C14H12BrN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
InChIKeyUHEDQSOVHURSPN-SNVBAGLBSA-N
MW350.17 g/mol
LogP1.72
Rot. Bonds1

About 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile

2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile (PubChem CID 91088762) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
PubChem CID91088762
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
SMILESCc1c(-n2c(O)c3n(c2=O)CC[C@H]3O)ccc(C#N)c1Br
InChIInChI=1S/C14H12BrN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
InChIKeyUHEDQSOVHURSPN-SNVBAGLBSA-N
XLogP1.72
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The IUPAC name of 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile (CID 91088762) is 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile is Cc1c(-n2c(O)c3n(c2=O)CC[C@H]3O)ccc(C#N)c1Br.
What is the InChIKey of 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The InChIKey is UHEDQSOVHURSPN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1.
What are the key properties of 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile has a molecular weight of 350.17 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(7R)-1,7-dihydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 91088762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).