ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate

C16H14ClN3O4 — CID 18536749

IUPACethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-n3cnc(CO)c3)c(Cl)cc2[nH]c1=O
InChIInChI=1S/C16H14ClN3O4/c1-2-24-16(23)11-3-9-4-14(20-6-10(7-21)18-8-20)12(17)5-13(9)19-15(11)22/h3-6,8,21H,2,7H2,1H3,(H,19,22)
InChIKeyMYAGDTIWMFOTME-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.04
Rot. Bonds4

About ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate

ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 18536749) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate
PubChem CID18536749
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Nameethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-n3cnc(CO)c3)c(Cl)cc2[nH]c1=O
InChIInChI=1S/C16H14ClN3O4/c1-2-24-16(23)11-3-9-4-14(20-6-10(7-21)18-8-20)12(17)5-13(9)19-15(11)22/h3-6,8,21H,2,7H2,1H3,(H,19,22)
InChIKeyMYAGDTIWMFOTME-UHFFFAOYSA-N
XLogP2.04
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate (CID 18536749) is ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1cc2cc(-n3cnc(CO)c3)c(Cl)cc2[nH]c1=O.
What is the InChIKey of ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is MYAGDTIWMFOTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-2-24-16(23)11-3-9-4-14(20-6-10(7-21)18-8-20)12(17)5-13(9)19-15(11)22/h3-6,8,21H,2,7H2,1H3,(H,19,22).
What are the key properties of ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate?
ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 347.76 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-[4-(hydroxymethyl)imidazol-1-yl]-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 18536749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).