2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione

C16H14Cl2N4O4 — CID 11440890

IUPAC2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl
InChIInChI=1S/C16H14Cl2N4O4/c17-10-5-4-9(15(25)13-11(23)2-1-3-12(13)24)14(18)16(10)26-7-6-22-8-19-20-21-22/h4-5,8,13H,1-3,6-7H2
InChIKeyNDEGQDKRNJHKOL-UHFFFAOYSA-N
MW397.22 g/mol
LogP2.18
Rot. Bonds6

About 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione

2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione (PubChem CID 11440890) has the molecular formula C16H14Cl2N4O4 and a molecular weight of 397.22 g/mol. Its IUPAC name is 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione
PubChem CID11440890
Molecular FormulaC16H14Cl2N4O4
Molecular Weight397.22 g/mol
Exact Mass396.04
IUPAC Name2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl
InChIInChI=1S/C16H14Cl2N4O4/c17-10-5-4-9(15(25)13-11(23)2-1-3-12(13)24)14(18)16(10)26-7-6-22-8-19-20-21-22/h4-5,8,13H,1-3,6-7H2
InChIKeyNDEGQDKRNJHKOL-UHFFFAOYSA-N
XLogP2.18
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione (CID 11440890) is 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl.
What is the InChIKey of 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione?
The InChIKey is NDEGQDKRNJHKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O4/c17-10-5-4-9(15(25)13-11(23)2-1-3-12(13)24)14(18)16(10)26-7-6-22-8-19-20-21-22/h4-5,8,13H,1-3,6-7H2.
What are the key properties of 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione?
2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione has a molecular weight of 397.22 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11440890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).