methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate

C11H9ClFN3O2 — CID 103544659

IUPACmethyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(-c2cccc(Cl)c2F)c1N
InChIInChI=1S/C11H9ClFN3O2/c1-18-11(17)9-10(14)16(5-15-9)7-4-2-3-6(12)8(7)13/h2-5H,14H2,1H3
InChIKeyRWNCIFNHTDRCFC-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.03
Rot. Bonds2

About methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate

methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate (PubChem CID 103544659) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate
PubChem CID103544659
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Namemethyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(-c2cccc(Cl)c2F)c1N
InChIInChI=1S/C11H9ClFN3O2/c1-18-11(17)9-10(14)16(5-15-9)7-4-2-3-6(12)8(7)13/h2-5H,14H2,1H3
InChIKeyRWNCIFNHTDRCFC-UHFFFAOYSA-N
XLogP2.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate (CID 103544659) is methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate is COC(=O)c1ncn(-c2cccc(Cl)c2F)c1N.
What is the InChIKey of methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate?
The InChIKey is RWNCIFNHTDRCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-18-11(17)9-10(14)16(5-15-9)7-4-2-3-6(12)8(7)13/h2-5H,14H2,1H3.
What are the key properties of methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate?
methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate has a molecular weight of 269.66 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 103544659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).