1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate

C12H12BrN3O2 — CID 174800380

IUPAC1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate
SMILESCC(OC=O)n1cnc(-c2cccc(Br)c2)c1N
InChIInChI=1S/C12H12BrN3O2/c1-8(18-7-17)16-6-15-11(12(16)14)9-3-2-4-10(13)5-9/h2-8H,14H2,1H3
InChIKeySHYRCSHDRACHPX-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.59
Rot. Bonds4

About 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate

1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate (PubChem CID 174800380) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate.

Molecular Properties

Compound Name1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate
PubChem CID174800380
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate
SMILESCC(OC=O)n1cnc(-c2cccc(Br)c2)c1N
InChIInChI=1S/C12H12BrN3O2/c1-8(18-7-17)16-6-15-11(12(16)14)9-3-2-4-10(13)5-9/h2-8H,14H2,1H3
InChIKeySHYRCSHDRACHPX-UHFFFAOYSA-N
XLogP2.59
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate?
The IUPAC name of 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate (CID 174800380) is 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate.
What is the SMILES notation for 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate?
The canonical SMILES for 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate is CC(OC=O)n1cnc(-c2cccc(Br)c2)c1N.
What is the InChIKey of 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate?
The InChIKey is SHYRCSHDRACHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-8(18-7-17)16-6-15-11(12(16)14)9-3-2-4-10(13)5-9/h2-8H,14H2,1H3.
What are the key properties of 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate?
1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate has a molecular weight of 310.15 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-(3-bromophenyl)imidazol-1-yl]ethyl formate is sourced from PubChem (CID 174800380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).