methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate

C11H10Cl2N4O2 — CID 57437280

IUPACmethyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Cn2nnc(C)n2)c1Cl
InChIInChI=1S/C11H10Cl2N4O2/c1-6-14-16-17(15-6)5-8-9(12)4-3-7(10(8)13)11(18)19-2/h3-4H,5H2,1-2H3
InChIKeyQHIPTYDUAPDOOH-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.12
Rot. Bonds3

About methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate

methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate (PubChem CID 57437280) has the molecular formula C11H10Cl2N4O2 and a molecular weight of 301.13 g/mol. Its IUPAC name is methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate
PubChem CID57437280
Molecular FormulaC11H10Cl2N4O2
Molecular Weight301.13 g/mol
Exact Mass300.02
IUPAC Namemethyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Cn2nnc(C)n2)c1Cl
InChIInChI=1S/C11H10Cl2N4O2/c1-6-14-16-17(15-6)5-8-9(12)4-3-7(10(8)13)11(18)19-2/h3-4H,5H2,1-2H3
InChIKeyQHIPTYDUAPDOOH-UHFFFAOYSA-N
XLogP2.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate?
The IUPAC name of methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate (CID 57437280) is methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate is COC(=O)c1ccc(Cl)c(Cn2nnc(C)n2)c1Cl.
What is the InChIKey of methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate?
The InChIKey is QHIPTYDUAPDOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O2/c1-6-14-16-17(15-6)5-8-9(12)4-3-7(10(8)13)11(18)19-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate?
methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate has a molecular weight of 301.13 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate is sourced from PubChem (CID 57437280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).