[(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium

C9H10Cl2N3O2+ — CID 164979348

IUPAC[(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium
SMILESCCOC(=O)c1cnc(/C(Cl)=C\C(=[NH2+])Cl)[nH]1
InChIInChI=1S/C9H9Cl2N3O2/c1-2-16-9(15)6-4-13-8(14-6)5(10)3-7(11)12/h3-4,12H,2H2,1H3,(H,13,14)/p+1/b5-3+,12-7?
InChIKeyFGCBPBSYJQGJQA-WEHZAMEESA-O
MW263.10 g/mol
LogP0.56
Rot. Bonds4

About [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium

[(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium (PubChem CID 164979348) has the molecular formula C9H10Cl2N3O2+ and a molecular weight of 263.10 g/mol. Its IUPAC name is [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium
PubChem CID164979348
Molecular FormulaC9H10Cl2N3O2+
Molecular Weight263.10 g/mol
Exact Mass262.01
IUPAC Name[(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium
SMILESCCOC(=O)c1cnc(/C(Cl)=C\C(=[NH2+])Cl)[nH]1
InChIInChI=1S/C9H9Cl2N3O2/c1-2-16-9(15)6-4-13-8(14-6)5(10)3-7(11)12/h3-4,12H,2H2,1H3,(H,13,14)/p+1/b5-3+,12-7?
InChIKeyFGCBPBSYJQGJQA-WEHZAMEESA-O
XLogP0.56
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-propyl-1H-imidazole-5-carboxylate
CID 10607505
ethyl 2-sulfamoyl-1H-imidazole-5-carboxylate
CID 58344441
ethyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 142922721
ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate
CID 140986340
ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate
CID 57211071
ethyl 2-(3,5-dimethyl-2-pyridinyl)-1H-imidazole-5-carboxylate
CID 156748397
ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate
CID 162511952
ethyl 2-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 130116351
ethane;ethyl 1H-imidazole-2-carboxylate
CID 143717895
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
ethyl 5-(2-fluorophenyl)-1H-imidazole-2-carboxylate
CID 116883535
ethyl 6-amino-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 123135469

Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium?
The IUPAC name of [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium (CID 164979348) is [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium.
What is the SMILES notation for [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium?
The canonical SMILES for [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium is CCOC(=O)c1cnc(/C(Cl)=C\C(=[NH2+])Cl)[nH]1.
What is the InChIKey of [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium?
The InChIKey is FGCBPBSYJQGJQA-WEHZAMEESA-O. The full InChI is InChI=1S/C9H9Cl2N3O2/c1-2-16-9(15)6-4-13-8(14-6)5(10)3-7(11)12/h3-4,12H,2H2,1H3,(H,13,14)/p+1/b5-3+,12-7?.
What are the key properties of [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium?
[(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium has a molecular weight of 263.10 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-dichloro-3-(5-ethoxycarbonyl-1H-imidazol-2-yl)prop-2-enylidene]azanium is sourced from PubChem (CID 164979348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).